5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclohexyl-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 456070
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2)C1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-24-22(28)19-14-26(18-9-3-2-4-10-18)15-20(21(19)27)23(29)25-12-11-16-7-5-6-8-17(16)13-25/h14-18H,2-13H2,1H3,(H,24,28)/t16-,17-/m0/s1
• InChIKey: OJHRNIMNWGRZQE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclohexyl-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1-cyclohexyl-N-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-methyl-5-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.397621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6154678
• LogD (pH = 7.4): 2.6154687
• Log P: 2.6154687
• 摩尔折射率: 112.9704 cm^3
• 极化性: 43.32698 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.99
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3