(2S,4R)-N-(diphenylmethyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 389961
• Molecular Formular: C31H30N6O2
• Molecular Mass: 518.6089
• Monoisotopic Mass: 518.24302423
• SMILES: N1([C@H](C(=O)NC(c2ccccc2)c2ccccc2)C[C@@H](n2nnnc2)C1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H](C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)n1cnnn1
• InChI: InChI=1S/C31H30N6O2/c1-39-29-17-16-24(26-14-8-9-15-27(26)29)19-36-20-25(37-21-32-34-35-37)18-28(36)31(38)33-30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-17,21,25,28,30H,18-20H2,1H3,(H,33,38)/t25-,28+/m1/s1
• InChIKey: ZUPJPPATGXCEBH-NAKRPHOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(diphenylmethyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(diphenylmethyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(diphenylmethyl)-1-[(4-methoxy-1-naphthyl)methyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 163.0905 cm^3
• Polarizability: 59.109074 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 12.761888
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5136993
• LogD (pH = 7.4): 4.14516
• Log P: 4.491223

供应商提供(Chembridge)

• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 5.01
• LOG S: -5.76