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

• ChemBase编号: 606818
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: CC(Cn1cc(C(=O)N2CC[C@H]3[C@H](C2)CCCC3)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C23H35N3O3/c1-15(2)11-25-13-19(22(28)24-16(3)4)21(27)20(14-25)23(29)26-10-9-17-7-5-6-8-18(17)12-26/h13-18H,5-12H2,1-4H3,(H,24,28)/t17-,18-/m0/s1
• InChIKey: XORDCVMHAGHSSV-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8338833
• LogD (pH = 7.4): 2.8338842
• Log P: 2.8338845
• 摩尔折射率: 114.8678 cm^3
• 极化性: 44.05145 Å^3
• 极化表面积: 69.72 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: 1.94
• LOG S: -5.75
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3