(2S,4S)-4-acetamido-N,N-diethyl-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 558737
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)C)Cc1c(SC)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1SC)NC(=O)C)CC
• InChI: InChI=1S/C19H29N3O2S/c1-5-21(6-2)19(24)17-11-16(20-14(3)23)13-22(17)12-15-9-7-8-10-18(15)25-4/h7-10,16-17H,5-6,11-13H2,1-4H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: QBNGFEOYDFLQLX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N,N-diethyl-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N,N-diethyl-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N,N-diethyl-1-[2-(methylthio)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.772445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.038974132
• LogD (pH = 7.4): 1.3837883
• Log P: 1.5568894
• 摩尔折射率: 104.2625 cm^3
• 极化性: 40.52247 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.19
• LOG S: -2.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7