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

• ChemBase编号: 583836
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(SC)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-20(2)17(23)12-22-14-9-8-13(18(22)24)10-21(11-14)19(25)15-6-4-5-7-16(15)26-3/h4-7,13-14H,8-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NEYXOQCOCLQZQL-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77551776
• LogD (pH = 7.4): 0.77551794
• Log P: 0.77551794
• 摩尔折射率: 102.9336 cm^3
• 极化性: 39.290497 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.4
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4