(2S,4S)-4-amino-N-methyl-1-{[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 696956
• 分子式: C14H18N4O3S3
• 平均质量: 386.51272
• 单一同位素质量: 386.05410346
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1sc(c2nc(sc2)C)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(s1)c1csc(n1)C)N
• InChI: InChI=1S/C14H18N4O3S3/c1-8-17-10(7-22-8)12-3-4-13(23-12)24(20,21)18-6-9(15)5-11(18)14(19)16-2/h3-4,7,9,11H,5-6,15H2,1-2H3,(H,16,19)/t9-,11-/m0/s1
• InChIKey: BQERXKKJLGSPGQ-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-ylsulfonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.4324665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8916094
• LogD (pH = 7.4): -1.6683468
• Log P: 0.042597033
• 摩尔折射率: 91.5376 cm^3
• 极化性: 37.931816 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.29
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3