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

• ChemBase编号: 454730
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(F)cccc2)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1ccccc1F
• InChI: InChI=1S/C17H22FN3O3S/c1-3-19-17(24)14-8-11(9-21(14)15(22)10-25-2)20-16(23)12-6-4-5-7-13(12)18/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,24)(H,20,23)/t11-,14+/m1/s1
• InChIKey: XRGVUZGXVJJYJU-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.330896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46106043
• LogD (pH = 7.4): 0.46106002
• Log P: 0.46106046
• 摩尔折射率: 94.884 cm^3
• 极化性: 36.082558 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.21
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6