N-[(3R,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 678576
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c[nH]cc2)C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C17H26N4O3S/c1-4-20(5-2)17(24)14-8-13(10-21(14)15(22)11-25-3)19-16(23)12-6-7-18-9-12/h6-7,9,13-14,18H,4-5,8,10-11H2,1-3H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: XDUAVHUVYZFWIT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4R)-N,N-diethyl-1-[(methylthio)acetyl]-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): -0.02127343
• LogD (pH = 7.4): -0.021273535
• Log P: -0.021273332
• 摩尔折射率: 99.0717 cm^3
• 极化性: 37.76989 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.98
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7