2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 352002
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CCn2c(=O)cccc2)[C@@H](C[C@@H](C1)F)CNC(=O)CC1CCCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCn1ccccc1=O)CNC(=O)CC1CCCC1
• InChI: InChI=1S/C20H28FN3O3/c21-16-12-17(13-22-18(25)11-15-5-1-2-6-15)24(14-16)20(27)8-10-23-9-4-3-7-19(23)26/h3-4,7,9,15-17H,1-2,5-6,8,10-14H2,(H,22,25)/t16-,17-/m0/s1
• InChIKey: WCOUDXDFZSLNEH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-[3-(2-oxopyridin-1-yl)propanoyl]pyrrolidin-2-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-({(2S,4S)-4-fluoro-1-[3-(2-oxopyridin-1(2H)-yl)propanoyl]pyrrolidin-2-yl}methyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.56
• LOG S: -2.43
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 100.7485 cm^3
• 极化性: 38.27472 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.30662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68429977
• LogD (pH = 7.4): 0.68430007
• Log P: 0.68430007