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

• ChemBase编号: 397834
• 分子式: C16H25N3O2S2
• 平均质量: 355.5186
• 单一同位素质量: 355.13881906
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1sc(cc1)C
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H25N3O2S2/c1-4-17-16(21)14-7-12(18-15(20)10-22-3)8-19(14)9-13-6-5-11(2)23-13/h5-6,12,14H,4,7-10H2,1-3H3,(H,17,21)(H,18,20)/t12-,14-/m0/s1
• InChIKey: PWPQGSKPLIEOJV-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21649002
• LogD (pH = 7.4): 1.4262515
• Log P: 1.5205051
• 摩尔折射率: 96.2847 cm^3
• 极化性: 37.29741 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: 0.65
• LOG S: -2.35
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7