5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 673726
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(C(=O)O)c(cc1)O)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C17H27N3O5S/c1-11(2)14-9-20(10-15(14)18-26(24,25)19(3)4)8-12-5-6-16(21)13(7-12)17(22)23/h5-7,11,14-15,18,21H,8-10H2,1-4H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: WDQSUHPLBNKJNS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-[((3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-1-pyrrolidinyl)methyl]-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3293676
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.144989
• LogD (pH = 7.4): -1.244098
• Log P: -1.1444914
• 摩尔折射率: 99.5331 cm^3
• 极化性: 39.3644 Å^3
• 极化表面积: 110.18 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: 1.74
• LOG S: -2.92
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 5