Valorfin : Osobine, Reference, Literatura, Spoljašnje veze Wikipedia, slobodna enciklopedija

Valorfin

Identifikacija

ChemSpider^[1]

27470960^Y

Jmol-3D slike

Slika 1

SMILES

CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O

InChI

InChI=1S/C44H61N9O11/c1-22(2)35(46)40(59)51-36(23(3)4)41(60)50-32(19-25-12-14-27(55)15-13-25)43(62)53-18-8-11-33(53)39(58)49-31(20-26-21-47-29-10-7-6-9-28(26)29)38(57)52-37(24(5)54)42(61)48-30(44(63)64)16-17-34(45)56/h6-7,9-10,12-15,21-24,30-33,35-37,47,54-55H,8,11,16-20,46H2,1-5H3,(H2,45,56)(H,48,61)(H,49,58)(H,50,60)(H,51,59)(H,52,57)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1^Y
Kod: VAEOIFAHJWMTKD-NMUVPRMFSA-N^Y

Svojstva

Molekulska formula

C₄₄H₆₁N₉O₁₁

Molarna masa

892.01 g mol⁻¹

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Valorfin je organsko jedinjenje, koje sadrži 44 atoma ugljenika i ima molekulsku masu od 892,009 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	11
Broj rotacionih veza	22
Particioni koeficijent^[2] (ALogP)	-2,2
Rastvorljivost^[3] (logS, log(mol/L))	-9,1
Polarna površina^[4] (PSA, Å²)	328,5

Reference

↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit
↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

Literatura

Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.