4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}-N-(2-phenylethyl)benzamide

• ChemBase编号: 591517
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CNC1)O)c1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O[C@@H]1CNC[C@H]1NS(=O)(=O)c1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c23-18-13-20-12-17(18)22-27(25,26)16-8-6-15(7-9-16)19(24)21-11-10-14-4-2-1-3-5-14/h1-9,17-18,20,22-23H,10-13H2,(H,21,24)/t17-,18-/m1/s1
• InChIKey: FUCJAVRJGVVICB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}-N-(2-phenylethyl)benzamide
• 别名: 4-({[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]amino}sulfonyl)-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.952444
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3104327
• LogD (pH = 7.4): -0.94611573
• Log P: 0.42629716
• 摩尔折射率: 102.8434 cm^3
• 极化性: 40.515026 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.8
• LOG S: -2.72
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6