(2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 483576
• 分子式: C15H22ClN3O2S2
• 平均质量: 375.93708
• 单一同位素质量: 375.08419664
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1sc(cc1)Cl
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H22ClN3O2S2/c1-3-17-15(21)12-6-10(18-14(20)9-22-2)7-19(12)8-11-4-5-13(16)23-11/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,21)(H,18,20)/t10-,12-/m0/s1
• InChIKey: CUARWDHXJHHMGU-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(5-chloro-2-thienyl)methyl]-N-ethyl-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.251704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2567173
• LogD (pH = 7.4): 1.6368611
• Log P: 1.6446849
• 摩尔折射率: 95.1931 cm^3
• 极化性: 37.50572 Å^3
• 极化表面积: 61.44 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: 0.83
• LOG S: -2.65
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7