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

• ChemBase编号: 695154
• 分子式: C23H28N4S
• 平均质量: 392.56022
• 单一同位素质量: 392.20346792
• SMILES: c1(nc2c(cc1CNCc1sccc1)cccc2C)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cccc2c1nc(N1CCN3C(C1)CCC3)c(c2)CNCc1cccs1
• InChI: InChI=1S/C23H28N4S/c1-17-5-2-6-18-13-19(14-24-15-21-8-4-12-28-21)23(25-22(17)18)27-11-10-26-9-3-7-20(26)16-27/h2,4-6,8,12-13,20,24H,3,7,9-11,14-16H2,1H3
• InChIKey: YODFTUXJZWHESD-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-2-ylmethyl)amine
• IUPAC传统名: [(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-8-methylquinolin-3-yl)methyl](thiophen-2-ylmethyl)amine
• 别名: 1-[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-8-methyl-3-quinolinyl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9365088
• LogD (pH = 7.4): 2.321027
• Log P: 4.855211
• 摩尔折射率: 117.7744 cm^3
• 极化性: 46.293484 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: -4.28
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5