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

• ChemBase编号: 375483
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H20N2O4S/c1-16-8-11-5-6-13(16)10-17(9-11)22(20,21)14-4-2-3-12(7-14)15(18)19/h2-4,7,11,13H,5-6,8-10H2,1H3,(H,18,19)/t11-,13-/m1/s1
• InChIKey: GSQPEERDLRLJMP-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.650307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6009595
• LogD (pH = 7.4): -1.7903959
• Log P: -1.6048623
• 摩尔折射率: 83.137 cm^3
• 极化性: 32.7773 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.56
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2