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

• ChemBase编号: 768381
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C25H33N3O4/c1-2-3-11-26-24(30)21-16-27(15-20-9-6-13-32-20)17-22(23(21)29)25(31)28-12-10-18-7-4-5-8-19(18)14-28/h6,9,13,16-19H,2-5,7-8,10-12,14-15H2,1H3,(H,26,30)/t18-,19-/m0/s1
• InChIKey: BORBPZKZLMCWCI-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.924816
• LogD (pH = 7.4): 2.924817
• Log P: 2.924817
• 摩尔折射率: 122.8333 cm^3
• 极化性: 46.838203 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -6.49
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5