1-ethyl-5-oxo-N-[(1-phenylcyclohexyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 359480
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(C(=O)NCC2(c3ccccc3)CCCCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C20H28N2O2/c1-2-22-14-16(13-18(22)23)19(24)21-15-20(11-7-4-8-12-20)17-9-5-3-6-10-17/h3,5-6,9-10,16H,2,4,7-8,11-15H2,1H3,(H,21,24)
• InChIKey: QLDKEGILLHZTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-[(1-phenylcyclohexyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-oxo-N-[(1-phenylcyclohexyl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-ethyl-5-oxo-N-[(1-phenylcyclohexyl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.903308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.422348
• LogD (pH = 7.4): 2.4223483
• Log P: 2.4223483
• 摩尔折射率: 94.9461 cm^3
• 极化性: 37.067097 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5