N-{[(2S,4S)-4-fluoro-1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl]methyl}-2-phenoxyacetamide

• ChemBase编号: 526660
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: N1(C(=O)CCc2occc2)[C@@H](C[C@@H](C1)F)CNC(=O)COc1ccccc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCc1ccco1)CNC(=O)COc1ccccc1
• InChI: InChI=1S/C20H23FN2O4/c21-15-11-16(12-22-19(24)14-27-17-5-2-1-3-6-17)23(13-15)20(25)9-8-18-7-4-10-26-18/h1-7,10,15-16H,8-9,11-14H2,(H,22,24)/t15-,16-/m0/s1
• InChIKey: SUMOMKFKMMAJKG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl]methyl}-2-phenoxyacetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl]methyl}-2-phenoxyacetamide
• 别名: N-({(2S,4S)-4-fluoro-1-[3-(2-furyl)propanoyl]pyrrolidin-2-yl}methyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.3276825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3480364
• LogD (pH = 7.4): 1.3480365
• Log P: 1.3480365
• 摩尔折射率: 96.3198 cm^3
• 极化性: 37.32616 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8