4-(3-hydroxypyrrolidine-1-carbonyl)-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 734012
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(NCc1cnccc1)c1ccc(C(=O)N2CC(CC2)O)cc1
• Canonical SMILES: OC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C17H19N3O4S/c21-15-7-9-20(12-15)17(22)14-3-5-16(6-4-14)25(23,24)19-11-13-2-1-8-18-10-13/h1-6,8,10,15,19,21H,7,9,11-12H2
• InChIKey: BBEFDZRLMPGPNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.876722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20579965
• LogD (pH = 7.4): -0.13643543
• Log P: -0.13415438
• 摩尔折射率: 93.299 cm^3
• 极化性: 36.278038 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