4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 622368
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C23H27N3O/c1-16-9-10-24-20(12-16)13-17(2)25(3)15-19-14-22(27)26-11-5-7-18-6-4-8-21(19)23(18)26/h4,6,8-10,12,14,17H,5,7,11,13,15H2,1-3H3
• InChIKey: PSKJSJIBCDAJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17124347
• LogD (pH = 7.4): 1.7821337
• Log P: 3.4283173
• 摩尔折射率: 110.1821 cm^3
• 极化性: 42.081284 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.05
• LOG S: -3.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5