N-{[(2S,4S)-4-fluoro-1-(2-methanesulfonylacetyl)pyrrolidin-2-yl]methyl}-2-methylpropanamide

• ChemBase编号: 330505
• 分子式: C12H21FN2O4S
• 平均质量: 308.3695432
• 单一同位素质量: 308.12060638
• SMILES: N1(C(=O)CS(=O)(=O)C)[C@@H](C[C@@H](C1)F)CNC(=O)C(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CS(=O)(=O)C)CNC(=O)C(C)C
• InChI: InChI=1S/C12H21FN2O4S/c1-8(2)12(17)14-5-10-4-9(13)6-15(10)11(16)7-20(3,18)19/h8-10H,4-7H2,1-3H3,(H,14,17)/t9-,10-/m0/s1
• InChIKey: CVMBYGUWDPFHER-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(2-methanesulfonylacetyl)pyrrolidin-2-yl]methyl}-2-methylpropanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(2-methanesulfonylacetyl)pyrrolidin-2-yl]methyl}-2-methylpropanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(methylsulfonyl)acetyl]pyrrolidin-2-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 8.526067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.252076
• LogD (pH = 7.4): -1.2829531
• Log P: -1.2516676
• 摩尔折射率: 71.4162 cm^3
• 极化性: 28.595337 Å^3
• 极化表面积: 83.55 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: -1.43
• LOG S: -2.59
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5