N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 608342
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: c1(c(=O)[nH]c(cc1)CN1C2CC(C1)(CC(C2)(C)C)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CC2(CC1CC(C2)(C)C)C)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C28H38N4O2/c1-27(2)13-22-14-28(3,17-27)18-32(22)16-21-8-9-23(26(34)30-21)25(33)29-15-19-7-10-24-20(12-19)6-5-11-31(24)4/h7-10,12,22H,5-6,11,13-18H2,1-4H3,(H,29,33)(H,30,34)
• InChIKey: MYYJXYPFCHKLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1H-pyridine-3-carboxamide
• 别名: N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.230594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12558421
• LogD (pH = 7.4): 1.8196164
• Log P: 3.1603615
• 摩尔折射率: 139.4549 cm^3
• 极化性: 52.449684 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: 4.42
• LOG S: -6.51
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5