6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 359413
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(=O)[nH]c(cc1)CN1C2CC(C1)CC2)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CC2CC1CC2)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C24H30N4O2/c1-27-10-2-3-18-11-16(5-9-22(18)27)13-25-23(29)21-8-6-19(26-24(21)30)15-28-14-17-4-7-20(28)12-17/h5-6,8-9,11,17,20H,2-4,7,10,12-15H2,1H3,(H,25,29)(H,26,30)
• InChIKey: NFJZSRLIHLWNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.181681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85677534
• LogD (pH = 7.4): 1.0037673
• Log P: 1.8832593
• 摩尔折射率: 121.4321 cm^3
• 极化性: 45.080032 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.31
• LOG S: -5.07
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5