N-[(3S,5S)-1-cycloheptanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 375972
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C2CCCCCC2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2c[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCCCCC1)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C20H30N4O3/c1-2-22-19(26)17-11-16(23-18(25)15-9-10-21-12-15)13-24(17)20(27)14-7-5-3-4-6-8-14/h9-10,12,14,16-17,21H,2-8,11,13H2,1H3,(H,22,26)(H,23,25)/t16-,17-/m0/s1
• InChIKey: IQPVQQOFIFHMNE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cycloheptanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cycloheptanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4S)-1-(cycloheptylcarbonyl)-N-ethyl-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.719055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3427377
• LogD (pH = 7.4): 1.3427386
• Log P: 1.3427389
• 摩尔折射率: 102.7494 cm^3
• 极化性: 39.486336 Å^3
• 极化表面积: 94.3 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: 1.12
• LOG S: -2.89
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5