2-(benzyloxy)-N-{[(2S,4S)-4-fluoro-1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 465964
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: C(=O)(c1c(occ1)C)N1[C@@H](C[C@@H](C1)F)CNC(=O)COCc1ccccc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccoc1C)CNC(=O)COCc1ccccc1
• InChI: InChI=1S/C20H23FN2O4/c1-14-18(7-8-27-14)20(25)23-11-16(21)9-17(23)10-22-19(24)13-26-12-15-5-3-2-4-6-15/h2-8,16-17H,9-13H2,1H3,(H,22,24)/t16-,17-/m0/s1
• InChIKey: DWLSINDPZAFJKB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-{[(2S,4S)-4-fluoro-1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(benzyloxy)-N-{[(2S,4S)-4-fluoro-1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]methyl}acetamide
• 别名: 2-(benzyloxy)-N-{[(2S,4S)-4-fluoro-1-(2-methyl-3-furoyl)pyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.332386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3922181
• LogD (pH = 7.4): 1.3922181
• Log P: 1.3922181
• 摩尔折射率: 97.8895 cm^3
• 极化性: 37.061832 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7