4-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-6H,7H,8H-cyclopenta[g]quinazoline

• ChemBase编号: 598693
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H24N4/c1-13-17-10-14-4-2-5-15(14)11-18(17)21-19(20-13)23-9-8-22-7-3-6-16(22)12-23/h10-11,16H,2-9,12H2,1H3
• InChIKey: SZAXMXNSPJFJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-6H,7H,8H-cyclopenta[g]quinazoline
• IUPAC传统名: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-4-methyl-6H,7H,8H-cyclopenta[g]quinazoline
• 别名: 2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44377276
• LogD (pH = 7.4): 2.0453234
• Log P: 3.6636322
• 摩尔折射率: 93.9091 cm^3
• 极化性: 36.578297 Å^3
• 极化表面积: 32.26 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: 3.7
• LOG S: -3.6
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1