3-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 674113
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H21N3O/c1-4-20-12(2)8-16(13(20)3)17(21)19-10-15(11-19)14-6-5-7-18-9-14/h5-9,15H,4,10-11H2,1-3H3
• InChIKey: LIRIXSDGDKQHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5299965
• LogD (pH = 7.4): 1.6134149
• Log P: 1.6146189
• 摩尔折射率: 84.8842 cm^3
• 极化性: 31.48904 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 0.91
• LOG S: -0.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3