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

• ChemBase编号: 848147
• 分子式: C17H20FN3O4S
• 平均质量: 381.4218032
• 单一同位素质量: 381.11585536
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNS(=O)(=O)C)c(noc1C)c1ccccc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1c(C)onc1c1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H20FN3O4S/c1-11-15(16(20-25-11)12-6-4-3-5-7-12)17(22)21-10-13(18)8-14(21)9-19-26(2,23)24/h3-7,13-14,19H,8-10H2,1-2H3/t13-,14-/m0/s1
• InChIKey: OVUWZCXTPXXPCL-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.682565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5942774
• LogD (pH = 7.4): 0.59408027
• Log P: 0.59428096
• 摩尔折射率: 94.1173 cm^3
• 极化性: 37.277405 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.49
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4