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

• ChemBase编号: 535684
• 分子式: C27H25F3N6O2
• 平均质量: 522.5216096
• 单一同位素质量: 522.19910873
• SMILES: N1([C@H](C(=O)NC(c2ccccc2)c2ccccc2)C[C@@H](n2nnnc2)C1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)n1cnnn1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25F3N6O2/c28-27(29,30)38-23-13-11-19(12-14-23)16-35-17-22(36-18-31-33-34-36)15-24(35)26(37)32-25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,22,24-25H,15-17H2,(H,32,37)/t22-,24+/m1/s1
• InChIKey: HSJDBVLETVFWHH-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(diphenylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(diphenylmethyl)-4-(1,2,3,4-tetrazol-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-(diphenylmethyl)-4-(1H-tetrazol-1-yl)-1-[4-(trifluoromethoxy)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.853128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8047416
• LogD (pH = 7.4): 4.999949
• Log P: 5.090529
• 摩尔折射率: 143.2474 cm^3
• 极化性: 50.77751 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.79
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8