(2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 865290
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(cc2)CC)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C19H27N3O3S/c1-4-13-6-8-14(9-7-13)18(24)21-15-10-16(19(25)20-5-2)22(11-15)17(23)12-26-3/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1
• InChIKey: QJCUAKGTOXUERQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(4-ethylbenzamido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(4-ethylbenzoyl)amino]-1-[(methylthio)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.964158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2763484
• LogD (pH = 7.4): 1.2763486
• Log P: 1.2763486
• 摩尔折射率: 104.3098 cm^3
• 极化性: 39.95099 Å^3
• 极化表面积: 78.51 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: 1.75
• LOG S: -3.45
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7