[(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 496552
• 分子式: C23H28N4S
• 平均质量: 392.56022
• 单一同位素质量: 392.20346792
• SMILES: c1(nc2c(cc1CNCc1cscc1)cccc2C)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cccc2c1nc(N1CCN3C(C1)CCC3)c(c2)CNCc1cscc1
• InChI: InChI=1S/C23H28N4S/c1-17-4-2-5-19-12-20(14-24-13-18-7-11-28-16-18)23(25-22(17)19)27-10-9-26-8-3-6-21(26)15-27/h2,4-5,7,11-12,16,21,24H,3,6,8-10,13-15H2,1H3
• InChIKey: DMESBNPEETYOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1551511
• LogD (pH = 7.4): 2.0929043
• Log P: 4.722771
• 摩尔折射率: 117.9903 cm^3
• 极化性: 46.290768 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.21
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5