N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 769701
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)C1(N2CCCC2)CCCCC1)C
• Canonical SMILES: O=C1CC(CNC(=O)C2(CCCCC2)N2CCCC2)c2c(N1C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-24-19-10-4-3-9-18(19)17(15-20(24)26)16-23-21(27)22(11-5-2-6-12-22)25-13-7-8-14-25/h3-4,9-10,17H,2,5-8,11-16H2,1H3,(H,23,27)
• InChIKey: IWODXTUZNIUYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1-pyrrolidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.499315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88511133
• LogD (pH = 7.4): 0.678383
• Log P: 2.3456576
• 摩尔折射率: 106.8274 cm^3
• 极化性: 41.534744 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4