2-{[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase编号: 427426
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(C(=O)O)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: OC(=O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(23,24)20-10-13-7-8-15(12-20)19(9-13)11-14-5-3-4-6-16(14)17(21)22/h3-6,13,15H,7-12H2,1-2H3,(H,21,22)/t13-,15-/m1/s1
• InChIKey: QNJDURQCJYESLF-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• 别名: 2-({(1R*,5R*)-3-[(dimethylamino)sulfonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2547956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0143385
• LogD (pH = 7.4): -2.1052122
• Log P: -2.0159023
• 摩尔折射率: 96.1687 cm^3
• 极化性: 38.00678 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.24
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3