N-[(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl]cyclopropanamine

• ChemBase编号: 323190
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1(nc2c(cc1CNC1CC1)cccc2C)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cccc2c1nc(N1CCN3C(C1)CCC3)c(c2)CNC1CC1
• InChI: InChI=1S/C21H28N4/c1-15-4-2-5-16-12-17(13-22-18-7-8-18)21(23-20(15)16)25-11-10-24-9-3-6-19(24)14-25/h2,4-5,12,18-19,22H,3,6-11,13-14H2,1H3
• InChIKey: CAKUGWHURPBWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-8-methylquinolin-3-yl)methyl]cyclopropanamine
• 别名: N-{[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-8-methyl-3-quinolinyl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.572429
• LogD (pH = 7.4): 0.48566747
• Log P: 3.6834207
• 摩尔折射率: 103.4831 cm^3
• 极化性: 41.032158 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.35
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4