(2S,4R)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-[2-(3-chlorophenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 390166
• 分子式: C29H31ClN6O3
• 平均质量: 547.04784
• 单一同位素质量: 546.21461656
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1cc(Cl)ccc1)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1cnnn1
• InChI: InChI=1S/C29H31ClN6O3/c1-38-28-15-23(10-11-27(28)39-19-22-6-3-2-4-7-22)17-35-18-25(36-20-32-33-34-36)16-26(35)29(37)31-13-12-21-8-5-9-24(30)14-21/h2-11,14-15,20,25-26H,12-13,16-19H2,1H3,(H,31,37)/t25-,26+/m1/s1
• InChIKey: OONFMKRNVDGBOU-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-[2-(3-chlorophenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-[2-(3-chlorophenyl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[4-(benzyloxy)-3-methoxybenzyl]-N-[2-(3-chlorophenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.334424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1127646
• LogD (pH = 7.4): 4.1224704
• Log P: 4.177014
• 摩尔折射率: 162.9931 cm^3
• 极化性: 57.81563 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.04
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 10