4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 505066
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(NCc1ncccc1)c1ccc(C(=O)N2C[C@@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCc1ccccn1
• InChI: InChI=1S/C17H19N3O4S/c21-15-8-10-20(12-15)17(22)13-4-6-16(7-5-13)25(23,24)19-11-14-3-1-2-9-18-14/h1-7,9,15,19,21H,8,10-12H2/t15-/m1/s1
• InChIKey: WRVQLDIXMJWUNM-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 4-{[(3R)-3-hydroxy-1-pyrrolidinyl]carbonyl}-N-(2-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.871939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06968017
• LogD (pH = 7.4): -0.054196317
• Log P: -0.05268249
• 摩尔折射率: 92.7768 cm^3
• 极化性: 36.278866 Å^3
• 极化表面积: 99.6 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: 2
• Log P: -1.21
• LOG S: -0.81
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4