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

• ChemBase编号: 448872
• 分子式: C21H27N3S
• 平均质量: 353.52418
• 单一同位素质量: 353.19256888
• SMILES: N1(Cc2c(SC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CSc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N3S/c1-25-21-7-3-2-6-19(21)15-24-14-18-8-9-20(24)16-23(13-18)12-17-5-4-10-22-11-17/h2-7,10-11,18,20H,8-9,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: DEUBZACZABCXGE-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(methylsulfanyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(methylsulfanyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(methylthio)benzyl]-3-(3-pyridinylmethyl)-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): 0.39262936
• LogD (pH = 7.4): 2.4575078
• Log P: 3.4668663
• 摩尔折射率: 107.6868 cm^3
• 极化性: 42.121017 Å^3
• 极化表面积: 19.37 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: 2.56
• LOG S: -1.66
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5