5-acetyl-2,4-dimethyl-N-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 603391
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N[C@@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H30N4O3/c1-11(2)7-8-24-10-15(9-16(24)19(26)21-6)23-20(27)17-12(3)18(14(5)25)22-13(17)4/h7,15-16,22H,8-10H2,1-6H3,(H,21,26)(H,23,27)/t15-,16+/m1/s1
• InChIKey: WVQMSSFBXXIWQX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4R)-4-{[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]amino}-N-methyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.50945
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14888622
• LogD (pH = 7.4): 0.7366073
• Log P: 0.75284314
• 摩尔折射率: 107.5158 cm^3
• 极化性: 40.177094 Å^3
• 极化表面积: 94.3 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: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6