N-{[(2S,4S)-4-fluoro-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-2-phenylacetamide

• ChemBase编号: 457785
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1([C@@H](C[C@@H](C1)F)CNC(=O)Cc1ccccc1)C(=O)CCCn1ncnc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCCn1cncn1)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C19H24FN5O2/c20-16-10-17(11-22-18(26)9-15-5-2-1-3-6-15)25(12-16)19(27)7-4-8-24-14-21-13-23-24/h1-3,5-6,13-14,16-17H,4,7-12H2,(H,22,26)/t16-,17-/m0/s1
• InChIKey: VJAGBGCGJWYWLF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-2-phenylacetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-2-phenylacetamide
• 别名: N-({(2S,4S)-4-fluoro-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.912058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42356905
• LogD (pH = 7.4): 0.4238112
• Log P: 0.4238143
• 摩尔折射率: 110.2426 cm^3
• 极化性: 37.54237 Å^3
• 极化表面积: 80.12 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: -0.33
• LOG S: -2.95
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8