3,5-dimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 684708
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H19N3O/c1-12-5-6-17-16(8-12)13(2)18(21-17)19(23)22-10-15(11-22)14-4-3-7-20-9-14/h3-9,15,21H,10-11H2,1-2H3
• InChIKey: NZJQLZLWDHKNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.746968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5161119
• LogD (pH = 7.4): 2.5995297
• Log P: 2.600734
• 摩尔折射率: 91.2271 cm^3
• 极化性: 35.411034 Å^3
• 极化表面积: 48.99 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 0.95
• LOG S: -0.94
• 极化表面积: 48.99 Å^2