(2S,4R)-N-methyl-4-[4-(4-methylbenzenesulfonamidomethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 527615
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(NCc1nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-3-5-14(6-4-11)26(24,25)19-8-12-10-22(21-20-12)13-7-15(18-9-13)16(23)17-2/h3-6,10,13,15,18-19H,7-9H2,1-2H3,(H,17,23)/t13-,15+/m1/s1
• InChIKey: LUBJDWJRGNMAHW-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[4-(4-methylbenzenesulfonamidomethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-[4-(4-methylbenzenesulfonamidomethyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-[4-({[(4-methylphenyl)sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.405827
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2214346
• LogD (pH = 7.4): -1.8275632
• Log P: -0.3191972
• 摩尔折射率: 107.3444 cm^3
• 极化性: 37.85797 Å^3
• 极化表面积: 118.01 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: 6
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.43
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5