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

• ChemBase编号: 843088
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C15H23N3O3/c1-8-13(9(2)18-14(8)10(3)19)15(21)17-6-11-4-5-16-7-12(11)20/h11-12,16,18,20H,4-7H2,1-3H3,(H,17,21)/t11-,12+/m0/s1
• InChIKey: SWHGIEWIOPUYKN-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.518328
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.771235
• LogD (pH = 7.4): -2.6151671
• Log P: -0.6109103
• 摩尔折射率: 81.5002 cm^3
• 极化性: 30.637754 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 4
• Log P: -0.08
• LOG S: -2.58
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4