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

• ChemBase编号: 368491
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H33N3O3/c1-4-23-21(27)18-13-24(11-15(2)3)14-19(20(18)26)22(28)25-10-9-16-7-5-6-8-17(16)12-25/h13-17H,4-12H2,1-3H3,(H,23,27)/t16-,17-/m0/s1
• InChIKey: HEUZJSYECUUHBI-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.331487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4173083
• LogD (pH = 7.4): 2.4173093
• Log P: 2.4173093
• 摩尔折射率: 110.449 cm^3
• 极化性: 42.212376 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: 1.63
• LOG S: -5.5
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3