methyl 4-{[(1S,4S)-5-[2-(methylsulfanyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoate

• ChemBase编号: 744536
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ccc(C(=O)OC)cc1)c1c(SC)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1SC
• InChI: InChI=1S/C21H22N2O3S/c1-26-21(25)15-9-7-14(8-10-15)12-22-13-16-11-18(22)20(24)23(16)17-5-3-4-6-19(17)27-2/h3-10,16,18H,11-13H2,1-2H3/t16-,18-/m0/s1
• InChIKey: ZEFYHYZZXLJRQU-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1S,4S)-5-[2-(methylsulfanyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(1S,4S)-5-[2-(methylsulfanyl)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoate
• 别名: methyl 4-({(1S*,4S*)-5-[2-(methylthio)phenyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 17.370813
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8177936
• LogD (pH = 7.4): 3.2998986
• Log P: 3.3113213
• 摩尔折射率: 107.2056 cm^3
• 极化性: 41.53888 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4