(1R,5R)-6-{[2-(methylsulfanyl)phenyl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 752393
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(SC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: CSc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H25N3OS/c1-26-20-8-3-2-6-17(20)14-23-12-16-9-10-18(23)15-24(13-16)21(25)19-7-4-5-11-22-19/h2-8,11,16,18H,9-10,12-15H2,1H3/t16-,18-/m1/s1
• InChIKey: MMSPWVJPTFEELB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[2-(methylsulfanyl)phenyl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[2-(methylsulfanyl)phenyl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(methylthio)benzyl]-3-(2-pyridinylcarbonyl)-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): 0.7266663
• LogD (pH = 7.4): 2.4925296
• Log P: 3.2093122
• 摩尔折射率: 107.6439 cm^3
• 极化性: 41.55155 Å^3
• 极化表面积: 36.44 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: 2.23
• LOG S: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4