(2S,4S)-4-amino-1-[4-(difluoromethoxy)benzenesulfonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 476047
• 分子式: C13H17F2N3O4S
• 平均质量: 349.3535864
• 单一同位素质量: 349.09078348
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1ccc(OC(F)F)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1)OC(F)F)N
• InChI: InChI=1S/C13H17F2N3O4S/c1-17-12(19)11-6-8(16)7-18(11)23(20,21)10-4-2-9(3-5-10)22-13(14)15/h2-5,8,11,13H,6-7,16H2,1H3,(H,17,19)/t8-,11-/m0/s1
• InChIKey: MJELTZADXZULGD-KWQFWETISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4-(difluoromethoxy)benzenesulfonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[4-(difluoromethoxy)benzenesulfonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{[4-(difluoromethoxy)phenyl]sulfonyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.0187645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.880366
• LogD (pH = 7.4): -1.657347
• Log P: 0.0536068
• 摩尔折射率: 77.5466 cm^3
• 极化性: 30.869236 Å^3
• 极化表面积: 101.73 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: 2
• Log P: 0.26
• LOG S: -3.28
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3