(2S,4S)-4-{2-[(4-chlorophenyl)sulfanyl]acetamido}-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 390267
• 分子式: C16H22ClN3O2S
• 平均质量: 355.88278
• 单一同位素质量: 355.11212564
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSc1ccc(Cl)cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O2S/c1-3-18-16(22)14-8-12(9-20(14)2)19-15(21)10-23-13-6-4-11(17)5-7-13/h4-7,12,14H,3,8-10H2,1-2H3,(H,18,22)(H,19,21)/t12-,14-/m0/s1
• InChIKey: PMIJXEWXGLQSCT-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{2-[(4-chlorophenyl)sulfanyl]acetamido}-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{2-[(4-chlorophenyl)sulfanyl]acetamido}-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-({[(4-chlorophenyl)thio]acetyl}amino)-N-ethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.558188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18676165
• LogD (pH = 7.4): 1.1686641
• Log P: 1.2192179
• 摩尔折射率: 94.4559 cm^3
• 极化性: 36.888657 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6