N-{[(2S,4S)-4-fluoro-1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 399909
• 分子式: C17H23FN2O3S
• 平均质量: 354.4395232
• 单一同位素质量: 354.14134183
• SMILES: N1([C@@H](C[C@@H](C1)F)CNC(=O)Cc1ccc(cc1)OC)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H](C[C@H]1CNC(=O)Cc1ccc(cc1)OC)F
• InChI: InChI=1S/C17H23FN2O3S/c1-23-15-5-3-12(4-6-15)7-16(21)19-9-14-8-13(18)10-20(14)17(22)11-24-2/h3-6,13-14H,7-11H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: MBYPHICGMGHJLU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}-2-(4-methoxyphenyl)acetamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(methylthio)acetyl]pyrrolidin-2-yl}methyl)-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.06572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9381285
• LogD (pH = 7.4): 0.9381285
• Log P: 0.9381285
• 摩尔折射率: 92.1552 cm^3
• 极化性: 35.75204 Å^3
• 极化表面积: 58.64 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: 0.78
• LOG S: -2.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7