N-{[(2S,4S)-4-fluoro-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 768532
• 分子式: C18H27FN4O3
• 平均质量: 366.4303832
• 单一同位素质量: 366.20671896
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)N2CCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H](C[C@H]1CNC(=O)N1CCCC1)F)C
• InChI: InChI=1S/C18H27FN4O3/c1-12(2)7-14-9-16(26-21-14)17(24)23-11-13(19)8-15(23)10-20-18(25)22-5-3-4-6-22/h9,12-13,15H,3-8,10-11H2,1-2H3,(H,20,25)/t13-,15-/m0/s1
• InChIKey: SGIWDSKBMYQUJG-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(3-isobutylisoxazol-5-yl)carbonyl]pyrrolidin-2-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86970323
• LogD (pH = 7.4): 0.869704
• Log P: 0.8697041
• 摩尔折射率: 94.859 cm^3
• 极化性: 35.578148 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.32
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5