(2S,4R)-4-[4-(4-chlorobenzenesulfonamidomethyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 653901
• 分子式: C15H19ClN6O3S
• 平均质量: 398.86776
• 单一同位素质量: 398.09278718
• SMILES: S(=O)(=O)(NCc1nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)c1ccc(cc1)Cl
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClN6O3S/c1-17-15(23)14-6-12(8-18-14)22-9-11(20-21-22)7-19-26(24,25)13-4-2-10(16)3-5-13/h2-5,9,12,14,18-19H,6-8H2,1H3,(H,17,23)/t12-,14+/m1/s1
• InChIKey: AAPLTTXKKISWQB-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.726959
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1280863
• LogD (pH = 7.4): -1.7303196
• Log P: -0.47136727
• 摩尔折射率: 107.108 cm^3
• 极化性: 38.03804 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: -0.5
• LOG S: -2.99
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5