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

• ChemBase编号: 337243
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCC(C)C)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)c1ccccc1C)n1cnnn1)C
• InChI: InChI=1S/C24H30N6O/c1-17(2)13-25-24(31)23-12-21(30-16-26-27-28-30)15-29(23)14-19-8-6-9-20(11-19)22-10-5-4-7-18(22)3/h4-11,16-17,21,23H,12-15H2,1-3H3,(H,25,31)/t21-,23+/m1/s1
• InChIKey: VFUQKOJKZRTLKR-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7584856
• LogD (pH = 7.4): 3.3023686
• Log P: 3.5556543
• 摩尔折射率: 135.2033 cm^3
• 极化性: 48.126858 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6