methyl 2-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]sulfonyl}benzoate

• ChemBase编号: 640655
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: S(=O)(=O)(N1[C@@H]2CN(C(=O)C[C@H]1CC2)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H20N2O5S/c1-17-10-12-8-7-11(9-15(17)19)18(12)24(21,22)14-6-4-3-5-13(14)16(20)23-2/h3-6,11-12H,7-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: CJKNTHRZHRXCDB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl]benzoate
• 别名: methyl 2-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]sulfonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73931783
• LogD (pH = 7.4): 0.7393179
• Log P: 0.7393179
• 摩尔折射率: 87.3466 cm^3
• 极化性: 34.603767 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 1.3
• LOG S: -2.88
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3