3-(1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}azetidin-3-yl)pyridine

• ChemBase编号: 488037
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: N1(c2c3c(nc(c2)C)cc2c(c3)OCO2)CC(C1)c1cnccc1
• Canonical SMILES: Cc1cc(N2CC(C2)c2cccnc2)c2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C19H17N3O2/c1-12-5-17(22-9-14(10-22)13-3-2-4-20-8-13)15-6-18-19(24-11-23-18)7-16(15)21-12/h2-8,14H,9-11H2,1H3
• InChIKey: PBJNIFHIWDFIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}azetidin-3-yl)pyridine
• 别名: 6-methyl-8-[3-(3-pyridinyl)-1-azetidinyl][1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27733192
• LogD (pH = 7.4): 1.0355088
• Log P: 2.277438
• 摩尔折射率: 90.0172 cm^3
• 极化性: 35.714134 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 2.93
• LOG S: -2.73
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2