5-{4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl}-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 613954
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(C(=O)N2C3CC4CC(C2)CC(C3)C4)c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H31N3O4/c1-3-6-27-25(31)22-14-28(13-21-5-4-16(2)33-21)15-23(24(22)30)26(32)29-12-19-8-17-7-18(9-19)11-20(29)10-17/h3-5,14-15,17-20H,1,6-13H2,2H3,(H,27,31)
• InChIKey: DTURIEMIFLGKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-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-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-5-(4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl)-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.861848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4049788
• LogD (pH = 7.4): 2.4049823
• Log P: 2.4049823
• 摩尔折射率: 125.7593 cm^3
• 极化性: 47.634106 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: 1.42
• LOG S: -5.93
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6