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

• ChemBase编号: 552046
• 分子式: C21H27N3S
• 平均质量: 353.52418
• 单一同位素质量: 353.19256888
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N3S/c1-25-21-6-2-4-17(10-21)14-24-15-19-7-8-20(24)16-23(13-19)12-18-5-3-9-22-11-18/h2-6,9-11,19-20H,7-8,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: PSQVQXCXSQYRTE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[3-(methylsulfanyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[3-(methylsulfanyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(methylthio)benzyl]-3-(pyridin-3-ylmethyl)-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): 0.3943191
• LogD (pH = 7.4): 2.4570577
• Log P: 3.4668663
• 摩尔折射率: 107.6868 cm^3
• 极化性: 42.119934 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