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

• ChemBase编号: 604275
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1C(c2ncccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC2c2ccccn2)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C22H23N3O/c26-21-14-17(18-8-3-6-16-7-4-13-25(21)22(16)18)15-24-12-5-10-20(24)19-9-1-2-11-23-19/h1-3,6,8-9,11,14,20H,4-5,7,10,12-13,15H2
• InChIKey: WFMCNOQCCABZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-[(2-pyridin-2-ylpyrrolidin-1-yl)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): 0.8330286
• LogD (pH = 7.4): 2.4920635
• Log P: 2.879062
• 摩尔折射率: 103.309 cm^3
• 极化性: 39.656395 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.92
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3