N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 754887
• 分子式: C15H22FN3O3S
• 平均质量: 343.4168832
• 单一同位素质量: 343.1365908
• SMILES: S(=O)(=O)(N(CC(=O)NC[C@H]1NC[C@H](C1)F)c1cc(ccc1)C)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C15H22FN3O3S/c1-11-4-3-5-14(6-11)19(23(2,21)22)10-15(20)18-9-13-7-12(16)8-17-13/h3-6,12-13,17H,7-10H2,1-2H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: VDGHJWWAPONTOT-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N~1~-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N~2~-(3-methylphenyl)-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.558788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.180746
• LogD (pH = 7.4): -1.6612316
• Log P: -0.1772455
• 摩尔折射率: 85.044 cm^3
• 极化性: 33.906586 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.24
• LOG S: -3.22
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5