N-[(3R,5S)-1-(3-cyclopropylpropanoyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 541905
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c[nH]cc2)C1)C(=O)CCC1CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)CCC1CC1)NC(=O)c1cc[nH]c1)CC
• InChI: InChI=1S/C20H30N4O3/c1-3-23(4-2)20(27)17-11-16(22-19(26)15-9-10-21-12-15)13-24(17)18(25)8-7-14-5-6-14/h9-10,12,14,16-17,21H,3-8,11,13H2,1-2H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: FITLPDGLORMLCO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(3-cyclopropylpropanoyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(3-cyclopropylpropanoyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4R)-1-(3-cyclopropylpropanoyl)-N,N-diethyl-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.726442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77811813
• LogD (pH = 7.4): 0.7781182
• Log P: 0.77811843
• 摩尔折射率: 103.1668 cm^3
• 极化性: 39.486336 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.27
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8