(2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 380540
• 分子式: C21H29FN6O2
• 平均质量: 416.4923632
• 单一同位素质量: 416.23360242
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H](C[C@H]1C(=O)NC1CCCCCC1)n1cnnn1
• InChI: InChI=1S/C21H29FN6O2/c1-30-18-9-8-15(19(22)11-18)12-27-13-17(28-14-23-25-26-28)10-20(27)21(29)24-16-6-4-2-3-5-7-16/h8-9,11,14,16-17,20H,2-7,10,12-13H2,1H3,(H,24,29)/t17-,20+/m1/s1
• InChIKey: AJZIMLRBQPZJAD-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6968853
• LogD (pH = 7.4): 2.359172
• Log P: 2.379574
• 摩尔折射率: 123.5765 cm^3
• 极化性: 42.434402 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.45
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5