(1S,5R)-6-[2-(methylsulfanyl)benzoyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 740957
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N1(C(=O)c2c(SC)cccc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H23N3O2S/c1-27-19-8-3-2-6-17(19)20(25)24-13-15-9-10-16(24)14-23(12-15)21(26)18-7-4-5-11-22-18/h2-8,11,15-16H,9-10,12-14H2,1H3/t15-,16+/m0/s1
• InChIKey: MTYFTYPCOLSPMY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(methylsulfanyl)benzoyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(methylsulfanyl)benzoyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(methylthio)benzoyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5658922
• LogD (pH = 7.4): 2.5659075
• Log P: 2.5659077
• 摩尔折射率: 107.973 cm^3
• 极化性: 41.018852 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.88
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3