1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 350498
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CSc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C22H24N2O2S/c25-21(16-27-20-9-5-2-6-10-20)24-14-17-11-12-19(24)15-23(13-17)22(26)18-7-3-1-4-8-18/h1-10,17,19H,11-16H2/t17-,19+/m0/s1
• InChIKey: BIZUCKHZBAHNDG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(phenylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.79758
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9067962
• LogD (pH = 7.4): 2.9067965
• Log P: 2.9067965
• 摩尔折射率: 109.4779 cm^3
• 极化性: 42.12467 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.31
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4