[(2-chlorophenyl)methyl][(6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amine

• ChemBase编号: 475498
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: c1(nc2c(cc1CNCc1c(Cl)cccc1)cc1c(c2)OCO1)N1CC2N(CC1)CCC2
• Canonical SMILES: Clc1ccccc1CNCc1cc2cc3OCOc3cc2nc1N1CCN2C(C1)CCC2
• InChI: InChI=1S/C25H27ClN4O2/c26-21-6-2-1-4-17(21)13-27-14-19-10-18-11-23-24(32-16-31-23)12-22(18)28-25(19)30-9-8-29-7-3-5-20(29)15-30/h1-2,4,6,10-12,20,27H,3,5,7-9,13-16H2
• InChIKey: FWTKHSBESDTSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chlorophenyl)methyl][(6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amine
• IUPAC传统名: [(2-chlorophenyl)methyl][(6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amine
• 别名: (2-chlorobenzyl){[6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8874533
• LogD (pH = 7.4): 2.3534372
• Log P: 4.656186
• 摩尔折射率: 126.415 cm^3
• 极化性: 50.162037 Å^3
• 极化表面积: 49.86 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: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -3.9
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 5