7-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 354599
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCC1=CCCCC1)CCN1CCCCC1
• Canonical SMILES: O=c1c(CNCCC2=CCCCC2)cc2c(n1CCN1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C26H35N3O3/c30-26-22(18-27-10-9-20-7-3-1-4-8-20)15-21-16-24-25(32-19-31-24)17-23(21)29(26)14-13-28-11-5-2-6-12-28/h7,15-17,27H,1-6,8-14,18-19H2
• InChIKey: GHQLCBNXLFFYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-5-[2-(1-piperidinyl)ethyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0195014
• LogD (pH = 7.4): 1.1120646
• Log P: 3.4692492
• 摩尔折射率: 128.16 cm^3
• 极化性: 49.433582 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.56
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8