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

• ChemBase编号: 424418
• 分子式: C27H34N6O
• 平均质量: 458.59846
• 单一同位素质量: 458.27940974
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)c1ccccc1C)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C27H34N6O/c1-20-9-6-7-14-25(20)22-11-8-10-21(15-22)17-32-18-24(33-19-28-30-31-33)16-26(32)27(34)29-23-12-4-2-3-5-13-23/h6-11,14-15,19,23-24,26H,2-5,12-13,16-18H2,1H3,(H,29,34)/t24-,26+/m1/s1
• InChIKey: NHZGCRYTRCBCSU-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.690791
• LogD (pH = 7.4): 4.2697234
• Log P: 4.55519
• 摩尔折射率: 147.0743 cm^3
• 极化性: 52.926426 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.37
• LOG S: -5.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6