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

• ChemBase编号: 554461
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H20N2O4/c20-5-3-13-2-1-4-19(13)9-12-6-11-7-15-16(23-10-22-15)8-14(11)18-17(12)21/h6-8,13,20H,1-5,9-10H2,(H,18,21)
• InChIKey: OPHWMWGFOFMFBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.943054 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.5681305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2431662
• LogD (pH = 7.4): -0.5888524
• Log P: 0.87932396
• 摩尔折射率: 87.2736 cm^3

Provided by Chembridge

• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.1