N,N-dimethyl-2-[(1S,5R)-3-{[2-(methylsulfanyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 688225
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(SC)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CSc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-20(2)18(23)13-22-16-9-8-15(19(22)24)11-21(12-16)10-14-6-4-5-7-17(14)25-3/h4-7,15-16H,8-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: MSRRXBOJGDLSLW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-{[2-(methylsulfanyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-{[2-(methylsulfanyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[2-(methylthio)benzyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8655916
• LogD (pH = 7.4): 0.8669577
• Log P: 1.4189223
• 摩尔折射率: 102.6045 cm^3
• 极化性: 39.794395 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5