4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase编号: 522479
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c4c(ncc3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H23N3O2S/c1-24(22,23)21-11-14-6-7-16(13-21)20(10-14)12-15-8-9-19-18-5-3-2-4-17(15)18/h2-5,8-9,14,16H,6-7,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: OFEDVRSACTZHIO-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3846738
• LogD (pH = 7.4): 0.3900232
• Log P: 1.2114362
• 摩尔折射率: 94.2657 cm^3
• 极化性: 38.89255 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2