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

• ChemBase编号: 618646
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C25H31N3O4/c1-3-11-26-24(30)21-15-27(14-20-9-8-17(2)32-20)16-22(23(21)29)25(31)28-12-10-18-6-4-5-7-19(18)13-28/h3,8-9,15-16,18-19H,1,4-7,10-14H2,2H3,(H,26,30)/t18-,19-/m0/s1
• InChIKey: GMZUVKNKLKUSHT-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.772538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.531728
• LogD (pH = 7.4): 2.531729
• Log P: 2.5317292
• 摩尔折射率: 123.2721 cm^3
• 极化性: 46.51905 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -6.66
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6