(2S,4S)-1-(adamantan-2-yl)-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 622610
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1C2CC3CC1CC(C2)C3)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C24H32N6O/c31-24(25-7-6-16-4-2-1-3-5-16)22-13-21(30-15-26-27-28-30)14-29(22)23-19-9-17-8-18(11-19)12-20(23)10-17/h1-5,15,17-23H,6-14H2,(H,25,31)/t17?,18?,19?,20?,21-,22-,23?/m0/s1
• InChIKey: OWVODNROVKCMMJ-DVXIDMMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5754226
• LogD (pH = 7.4): 1.0273503
• Log P: 2.615168
• 摩尔折射率: 131.4869 cm^3
• 极化性: 46.114403 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: 3.58
• LOG S: -4.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6