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

• ChemBase编号: 621171
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(CC1CN(CC1)C)CC
• Canonical SMILES: CCN(Cc1cc(=O)n2c3c1cccc3CCC2)CC1CCN(C1)C
• InChI: InChI=1S/C21H29N3O/c1-3-23(14-16-9-11-22(2)13-16)15-18-12-20(25)24-10-5-7-17-6-4-8-19(18)21(17)24/h4,6,8,12,16H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: AYBPXKIKPMHREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]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-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-({ethyl[(1-methylpyrrolidin-3-yl)methyl]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): -3.3928692
• LogD (pH = 7.4): -0.78951
• Log P: 2.1142385
• 摩尔折射率: 104.4071 cm^3
• 极化性: 39.861115 Å^3
• 极化表面积: 26.79 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: 3.03
• LOG S: -4.26
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5