(1S,9R)-11-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 545860
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n12c([C@@H]3CN(c4nc5c(c(n4)C)cc4c(c5)CCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H24N4O/c1-14-19-9-16-4-2-5-17(16)10-20(19)25-23(24-14)26-11-15-8-18(13-26)21-6-3-7-22(28)27(21)12-15/h3,6-7,9-10,15,18H,2,4-5,8,11-13H2,1H3
• InChIKey: FVHWFGFRULODEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0968165
• LogD (pH = 7.4): 3.2613997
• Log P: 3.263973
• 摩尔折射率: 112.8827 cm^3
• 极化性: 42.392334 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.82
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1