(1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 460119
• 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)Cc1ncccc1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H27N3S/c1-25-21-9-6-17(7-10-21)13-24-14-18-5-8-20(24)16-23(12-18)15-19-4-2-3-11-22-19/h2-4,6-7,9-11,18,20H,5,8,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: QAMWPDASBHQGEK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(methylthio)benzyl]-3-(2-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): 0.7327794
• LogD (pH = 7.4): 2.7344158
• Log P: 3.548338
• 摩尔折射率: 107.1646 cm^3
• 极化性: 42.120636 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