1-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 644913
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1cn(c(=O)cc1)C)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H23N3O2/c1-14-17(18-7-3-5-15-6-4-12-24(14)20(15)18)10-11-22-21(26)16-8-9-19(25)23(2)13-16/h3,5,7-9,13H,4,6,10-12H2,1-2H3,(H,22,26)
• InChIKey: JVBUBXQIMHJAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.753413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1119156
• LogD (pH = 7.4): 2.111916
• Log P: 2.111916
• 摩尔折射率: 104.0712 cm^3
• 极化性: 39.714546 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.11
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 4