5-acetyl-2,4-dimethyl-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 335878
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N[C@H]1C[C@@H](C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CC[C@H](C1)NC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H27N3O3/c1-11-16(12(2)20-17(11)13(3)23)18(24)21-15-7-6-14(10-15)19(25)22-8-4-5-9-22/h14-15,20H,4-10H2,1-3H3,(H,21,24)/t14-,15+/m0/s1
• InChIKey: FYLZNVZVKHUYMH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.511877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94173
• LogD (pH = 7.4): 0.94170153
• Log P: 0.94173104
• 摩尔折射率: 97.0728 cm^3
• 极化性: 36.335575 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 1.35
• LOG S: -2.87
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4