N-{[(2S,4S)-4-fluoro-1-[4-(thiophen-2-yl)butanoyl]pyrrolidin-2-yl]methyl}-3-methylbutanamide

• ChemBase编号: 758918
• 分子式: C18H27FN2O2S
• 平均质量: 354.4825832
• 单一同位素质量: 354.17772733
• SMILES: N1([C@@H](C[C@@H](C1)F)CNC(=O)CC(C)C)C(=O)CCCc1sccc1
• Canonical SMILES: CC(CC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCCc1cccs1)F)C
• InChI: InChI=1S/C18H27FN2O2S/c1-13(2)9-17(22)20-11-15-10-14(19)12-21(15)18(23)7-3-5-16-6-4-8-24-16/h4,6,8,13-15H,3,5,7,9-12H2,1-2H3,(H,20,22)/t14-,15-/m0/s1
• InChIKey: NEZOAMWVYNWQBO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[4-(thiophen-2-yl)butanoyl]pyrrolidin-2-yl]methyl}-3-methylbutanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[4-(thiophen-2-yl)butanoyl]pyrrolidin-2-yl]methyl}-3-methylbutanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[4-(2-thienyl)butanoyl]pyrrolidin-2-yl}methyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.276989
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7163672
• LogD (pH = 7.4): 2.7163675
• Log P: 2.7163675
• 摩尔折射率: 93.2342 cm^3
• 极化性: 36.18711 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.78
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8