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

• ChemBase编号: 516245
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H19N3O3/c24-20-14(8-13-9-18-19(26-12-25-18)10-16(13)22-20)11-23-7-3-5-17(23)15-4-1-2-6-21-15/h1-2,4,6,8-10,17H,3,5,7,11-12H2,(H,22,24)
• InChIKey: IGVBBKGTVKHIEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3533464
• LogD (pH = 7.4): 1.9478331
• Log P: 2.249928
• 摩尔折射率: 98.1245 cm^3
• 极化性: 37.31363 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.66
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3