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

• ChemBase编号: 651376
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-11-3-5-13(16(19)20)7-15(11)23(21,22)18-9-12-4-6-14(18)10-17(2)8-12/h3,5,7,12,14H,4,6,8-10H2,1-2H3,(H,19,20)/t12-,14+/m0/s1
• InChIKey: UMSNQXXYYGUGHL-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]sulfonyl}benzoic acid
• IUPAC传统名: 4-methyl-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-ylsulfonyl]benzoic acid
• 别名: 4-methyl-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8841183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0908188
• LogD (pH = 7.4): -1.2083763
• Log P: -1.0891176
• 摩尔折射率: 88.1782 cm^3
• 极化性: 34.536873 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: 2.79
• LOG S: -4.05
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2