1-{3,5-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 626398
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CC(C1)c1cccnc1)C)C(=O)C
• InChI: InChI=1S/C17H19N3O2/c1-10-15(11(2)19-16(10)12(3)21)17(22)20-8-14(9-20)13-5-4-6-18-7-13/h4-7,14,19H,8-9H2,1-3H3
• InChIKey: KYPRGLXQWOZKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.469011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7410213
• LogD (pH = 7.4): 0.82443625
• Log P: 0.8256436
• 摩尔折射率: 85.4107 cm^3
• 极化性: 31.636122 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.66
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3