2,2-dimethylpropyl (2S,4S)-4-fluoro-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 841533
• 分子式: C12H23FN2O4S
• 平均质量: 310.3854232
• 单一同位素质量: 310.13625645
• SMILES: N1(C(=O)OCC(C)(C)C)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)OCC(C)(C)C)CNS(=O)(=O)C
• InChI: InChI=1S/C12H23FN2O4S/c1-12(2,3)8-19-11(16)15-7-9(13)5-10(15)6-14-20(4,17)18/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1
• InChIKey: FLYCLVONTNQLAR-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl (2S,4S)-4-fluoro-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl (2S,4S)-4-fluoro-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
• 别名: 2,2-dimethylpropyl (2S,4S)-4-fluoro-2-{[(methylsulfonyl)amino]methyl}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.666841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38451666
• LogD (pH = 7.4): 0.3843112
• Log P: 0.38451928
• 摩尔折射率: 71.8568 cm^3
• 极化性: 29.19587 Å^3
• 极化表面积: 75.71 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: 0.59
• LOG S: -1.97
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5