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

• ChemBase编号: 605139
• 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)NCC)C[C@@H](C1)NC(=O)CSC)Cc1ccc(cc1)CC
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc(cc1)CC
• InChI: InChI=1S/C19H29N3O2S/c1-4-14-6-8-15(9-7-14)11-22-12-16(21-18(23)13-25-3)10-17(22)19(24)20-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3,(H,20,24)(H,21,23)/t16-,17-/m0/s1
• InChIKey: FEZKBJGGGXFWHM-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7660963
• LogD (pH = 7.4): 1.8525208
• Log P: 1.919753
• 摩尔折射率: 103.9807 cm^3
• 极化性: 40.46485 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.5
• LOG S: -3.13
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8