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

• ChemBase编号: 370679
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc2c(cc1CNCC1CCCCC1)cc1c(c2)OCO1)N1CC2N(CC1)CCC2
• Canonical SMILES: C1CCC(CC1)CNCc1cc2cc3OCOc3cc2nc1N1CCN2C(C1)CCC2
• InChI: InChI=1S/C25H34N4O2/c1-2-5-18(6-3-1)14-26-15-20-11-19-12-23-24(31-17-30-23)13-22(19)27-25(20)29-10-9-28-8-4-7-21(28)16-29/h11-13,18,21,26H,1-10,14-17H2
• InChIKey: LMDPGKZJXXVFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohexylmethyl)[(6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amine
• IUPAC传统名: (cyclohexylmethyl)[(6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amine
• 别名: (cyclohexylmethyl){[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): -2.0039704
• LogD (pH = 7.4): 0.56035197
• Log P: 4.4419518
• 摩尔折射率: 122.7426 cm^3
• 极化性: 49.040176 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: 5.74
• LOG S: -3.97
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 5