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

• ChemBase编号: 402177
• 分子式: C20H26F2N6O
• 平均质量: 404.4568464
• 单一同位素质量: 404.21361592
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C20H26F2N6O/c21-17-8-7-14(9-18(17)22)11-27-12-16(28-13-23-25-26-28)10-19(27)20(29)24-15-5-3-1-2-4-6-15/h7-9,13,15-16,19H,1-6,10-12H2,(H,24,29)/t16-,19+/m1/s1
• InChIKey: LIIYKIATDPIHOU-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0855913
• LogD (pH = 7.4): 2.6642034
• Log P: 2.6799474
• 摩尔折射率: 117.3297 cm^3
• 极化性: 39.62303 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5