4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 441972
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCn3c(C2)cnc3)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C20H22N4O/c25-19-10-16(12-22-7-3-8-23-14-21-11-17(23)13-22)18-6-1-4-15-5-2-9-24(19)20(15)18/h1,4,6,10-11,14H,2-3,5,7-9,12-13H2
• InChIKey: YYMTZKLICRFUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-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): -0.49564078
• LogD (pH = 7.4): 0.9652131
• Log P: 1.3111507
• 摩尔折射率: 99.3272 cm^3
• 极化性: 37.273018 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2