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

• ChemBase编号: 528040
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: N1(C(=O)c2c(O)cccc2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1O)NC(=O)CSC
• InChI: InChI=1S/C17H23N3O4S/c1-3-18-16(23)13-8-11(19-15(22)10-25-2)9-20(13)17(24)12-6-4-5-7-14(12)21/h4-7,11,13,21H,3,8-10H2,1-2H3,(H,18,23)(H,19,22)/t11-,13+/m1/s1
• InChIKey: DCRUWFSMKZGWFI-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.165171
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.66386205
• LogD (pH = 7.4): 0.5965043
• Log P: 0.6647932
• 摩尔折射率: 96.6485 cm^3
• 极化性: 36.994114 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.95
• LOG S: -1.78
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6