(2S,4S)-4-amino-1-[(4,5-dichlorothiophen-2-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 485066
• 分子式: C10H13Cl2N3O3S2
• 平均质量: 358.26452
• 单一同位素质量: 356.97753865
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1sc(c(c1)Cl)Cl
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1sc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C10H13Cl2N3O3S2/c1-14-10(16)7-2-5(13)4-15(7)20(17,18)8-3-6(11)9(12)19-8/h3,5,7H,2,4,13H2,1H3,(H,14,16)/t5-,7-/m0/s1
• InChIKey: INGAXIDQWGWXBD-FSPLSTOPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(4,5-dichlorothiophen-2-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(4,5-dichlorothiophen-2-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(4,5-dichloro-2-thienyl)sulfonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.03429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.328925
• LogD (pH = 7.4): -1.1058891
• Log P: 0.60504305
• 摩尔折射率: 76.1097 cm^3
• 极化性: 31.482368 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: 1.08
• LOG S: -2.73
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2