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

• ChemBase编号: 323230
• 分子式: C17H24FN3O2S
• 平均质量: 353.4547632
• 单一同位素质量: 353.15732624
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1c(F)cccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2S/c1-3-19-17(23)15-8-13(20-16(22)11-24-2)10-21(15)9-12-6-4-5-7-14(12)18/h4-7,13,15H,3,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,15-/m0/s1
• InChIKey: HDXMHERAOHBWMA-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.530236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61270046
• LogD (pH = 7.4): 1.0931095
• Log P: 1.1044648
• 摩尔折射率: 94.5549 cm^3
• 极化性: 36.543972 Å^3
• 极化表面积: 61.44 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: 0.56
• LOG S: -2.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7