(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 4808
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C1CC(CCC1)N1C(=O)C[C@@H](C1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1ccccc1
• InChI: InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1
• InChIKey: BVUSHGJZBZMDML-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
• 别名: (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE

登记号

• PubChem SID: 99443626; 160968240
• PubChem CID: 2266114

理论计算性质

JChem

• Acid pKa: 13.957602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.256291
• LogD (pH = 7.4): 2.2562912
• Log P: 2.2562912
• 摩尔折射率: 82.532 cm^3
• 极化性: 31.532352 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.95
• LOG S: -2.97
• 溶解度: 3.10e-01 g/l

详细说明

DrugBank - DB07155

Drug information: experimental