7-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 755772
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CC=CCC1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCC=CC1
• InChI: InChI=1S/C16H16N2O3/c19-16-12(9-18-4-2-1-3-5-18)6-11-7-14-15(21-10-20-14)8-13(11)17-16/h1-2,6-8H,3-5,9-10H2,(H,17,19)
• InChIKey: AGDGVWBYGVEALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-(3,6-dihydro-2H-pyridin-1-ylmethyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-(3,6-dihydropyridin-1(2H)-ylmethyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.57002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7688216
• LogD (pH = 7.4): 0.99413985
• Log P: 1.6882536
• 摩尔折射率: 82.0093 cm^3
• 极化性: 30.221987 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.79
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2