N-{[1-(dimethylamino)cyclohexyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 570690
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(CCC1C(=O)NCC1(N(C)C)CCCCC1)c1ccccc1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)C1CCN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-22(2)20(12-7-4-8-13-20)15-21-18(24)17-11-14-23(19(17)25)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3,(H,21,24)
• InChIKey: LGTVVGLFRPMHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.123554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1827741
• LogD (pH = 7.4): 0.123737626
• Log P: 2.1951213
• 摩尔折射率: 98.8657 cm^3
• 极化性: 38.582943 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -2.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4