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

• ChemBase编号: 389961
• 分子式: C31H30N6O2
• 平均质量: 518.6089
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(diphenylmethyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(diphenylmethyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(diphenylmethyl)-1-[(4-methoxy-1-naphthyl)methyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• 摩尔折射率: 163.0905 cm^3
• 极化性: 59.109074 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 12.761888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5136993
• LogD (pH = 7.4): 4.14516
• Log P: 4.491223

Provided by Chembridge

• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 5.01
• LOG S: -5.76