1-(1-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 686059
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(cn(c(c1)CN1C(c2ncccc2)CCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCCC1c1ccccn1)C(=O)C
• InChI: InChI=1S/C17H21N3O/c1-13(21)14-10-15(19(2)11-14)12-20-9-5-7-17(20)16-6-3-4-8-18-16/h3-4,6,8,10-11,17H,5,7,9,12H2,1-2H3
• InChIKey: KKGGYRLENMCFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-{1-methyl-5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.896871
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9180772
• LogD (pH = 7.4): 1.8569075
• Log P: 1.9018778
• 摩尔折射率: 83.7563 cm^3
• 极化性: 32.23502 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.57
• LOG S: 0.55
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4