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

• ChemBase编号: 517300
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C26H31N3O3/c30-24-22(25(31)27-21-10-11-21)16-28(14-18-6-2-1-3-7-18)17-23(24)26(32)29-13-12-19-8-4-5-9-20(19)15-29/h1-3,6-7,16-17,19-21H,4-5,8-15H2,(H,27,31)/t19-,20-/m0/s1
• InChIKey: JWXATGWBNBWHGT-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.006235
• LogD (pH = 7.4): 3.0062358
• Log P: 3.0062358
• 摩尔折射率: 123.78 cm^3
• 极化性: 47.38629 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: 1.57
• LOG S: -6.64
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5