(2S,4R)-1-(adamantan-2-yl)-N-[2-(4-fluorophenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 785996
• 分子式: C24H31FN6O
• 平均质量: 438.5409432
• 单一同位素质量: 438.25433786
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccc(F)cc1)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1C2CC3CC1CC(C2)C3)n1cnnn1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN6O/c25-20-3-1-15(2-4-20)5-6-26-24(32)22-12-21(31-14-27-28-29-31)13-30(22)23-18-8-16-7-17(10-18)11-19(23)9-16/h1-4,14,16-19,21-23H,5-13H2,(H,26,32)/t16?,17?,18?,19?,21-,22+,23?/m1/s1
• InChIKey: VHEOJWVVZUEPJH-NLFMHIACSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(adamantan-2-yl)-N-[2-(4-fluorophenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(adamantan-2-yl)-N-[2-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-adamantyl)-N-[2-(4-fluorophenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.735107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43388924
• LogD (pH = 7.4): 1.1678474
• Log P: 2.75787
• 摩尔折射率: 131.7033 cm^3
• 极化性: 45.796413 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: 3.72
• LOG S: -4.94
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6