4-(3-hydroxypyrrolidine-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 616566
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1ccc(C(=O)N2CC(CC2)O)cc1
• Canonical SMILES: OC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H18N4O4S/c20-12-5-8-19(10-12)15(21)11-1-3-13(4-2-11)24(22,23)18-9-14-16-6-7-17-14/h1-4,6-7,12,18,20H,5,8-10H2,(H,16,17)
• InChIKey: ICACPTYTWWVZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxypyrrolidine-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(3-hydroxypyrrolidine-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
• 别名: 4-[(3-hydroxy-1-pyrrolidinyl)carbonyl]-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.866965
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5842204
• LogD (pH = 7.4): -0.98701406
• Log P: -0.9617855
• 摩尔折射率: 87.7377 cm^3
• 极化性: 34.0439 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.94
• LOG S: -1.41
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4