(2S,4S)-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 586337
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CSC)Cc1sccc1
• Canonical SMILES: CSCC(=O)N[C@H]1C[C@H](N(C1)Cc1cccs1)C(=O)N(CC)CC
• InChI: InChI=1S/C17H27N3O2S2/c1-4-19(5-2)17(22)15-9-13(18-16(21)12-23-3)10-20(15)11-14-7-6-8-24-14/h6-8,13,15H,4-5,9-12H2,1-3H3,(H,18,21)/t13-,15-/m0/s1
• InChIKey: PGCOPKBEIDZCLN-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-{[(methylthio)acetyl]amino}-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.460976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0847523
• LogD (pH = 7.4): 1.3462995
• Log P: 1.4551283
• 摩尔折射率: 100.8737 cm^3
• 极化性: 39.21241 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.03
• LOG S: -2.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8