5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 830029
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H24N2O3/c1-10-13(11(2)18-14(10)12(3)20)15(21)17-8-16(9-19)6-4-5-7-16/h18-19H,4-9H2,1-3H3,(H,17,21)
• InChIKey: BYGKLMMTFAUCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.517713
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0850214
• LogD (pH = 7.4): 1.0849929
• Log P: 1.085022
• 摩尔折射率: 82.5799 cm^3
• 极化性: 30.943233 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.67
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5