2,8-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 706689
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1cc(C(=O)N2CC(C2)c2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19N3O/c1-13-5-3-7-17-18(9-14(2)22-19(13)17)20(24)23-11-16(12-23)15-6-4-8-21-10-15/h3-10,16H,11-12H2,1-2H3
• InChIKey: KRYUOQFULVIBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2690942
• LogD (pH = 7.4): 2.3563216
• Log P: 2.3575745
• 摩尔折射率: 93.7347 cm^3
• 极化性: 36.824196 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.49
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2