(2S,4S)-4-amino-1-(4-chloro-2,5-dimethylbenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 785748
• 分子式: C14H20ClN3O3S
• 平均质量: 345.8449
• 单一同位素质量: 345.0913902
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1cc(c(cc1C)Cl)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1cc(C)c(cc1C)Cl)N
• InChI: InChI=1S/C14H20ClN3O3S/c1-8-5-13(9(2)4-11(8)15)22(20,21)18-7-10(16)6-12(18)14(19)17-3/h4-5,10,12H,6-7,16H2,1-3H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: FFZWIAYFVPFKGI-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylbenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylbenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(4-chloro-2,5-dimethylphenyl)sulfonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.320469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0185657
• LogD (pH = 7.4): -0.79554695
• Log P: 0.9154073
• 摩尔折射率: 85.9617 cm^3
• 极化性: 34.13697 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.87
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2