2,6,8-trimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 754907
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C21H21N3O/c1-13-7-14(2)20-18(8-13)19(9-15(3)23-20)21(25)24-11-17(12-24)16-5-4-6-22-10-16/h4-10,17H,11-12H2,1-3H3
• InChIKey: UPMQMMQQSJHKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline
• 别名: 2,6,8-trimethyl-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): 2.781304
• LogD (pH = 7.4): 2.8697274
• Log P: 2.8709958
• 摩尔折射率: 98.7759 cm^3
• 极化性: 38.589054 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: 1.95
• LOG S: -1.98
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2