N-{[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cycloheptanamine

• ChemBase编号: 548122
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc2c(cc1CNC1CCCCCC1)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: C1CCCC(CC1)NCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-2-4-8-18(7-3-1)23-14-17-11-16-12-20-21(27-15-26-20)13-19(16)24-22(17)25-9-5-6-10-25/h11-13,18,23H,1-10,14-15H2
• InChIKey: UHVIOKDPOAFVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cycloheptanamine
• IUPAC传统名: N-{[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cycloheptanamine
• 别名: N-{[6-(1-pyrrolidinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cycloheptanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.44534
• LogD (pH = 7.4): 2.4425635
• Log P: 4.664621
• 摩尔折射率: 106.8925 cm^3
• 极化性: 42.71688 Å^3
• 极化表面积: 46.62 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: 4
• 质子供体: 1
• Log P: 5.87
• LOG S: -4.36
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4