1-(5-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 591777
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(cn(c(c1)CN(C1CC1)Cc1cnccc1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN(C1CC1)Cc1cccnc1)C(=O)C
• InChI: InChI=1S/C17H21N3O/c1-13(21)15-8-17(19(2)11-15)12-20(16-5-6-16)10-14-4-3-7-18-9-14/h3-4,7-9,11,16H,5-6,10,12H2,1-2H3
• InChIKey: OBYUWZJVSTXKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89687
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4153775
• LogD (pH = 7.4): 1.5840837
• Log P: 1.6682166
• 摩尔折射率: 84.2034 cm^3
• 极化性: 32.234543 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: 0.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6