(1R,5R)-6-[2-(benzyloxy)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 706336
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOCc1ccccc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCOCc1ccccc1
• InChI: InChI=1S/C17H26N2O3S/c1-23(20,21)19-12-16-7-8-17(13-19)18(11-16)9-10-22-14-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: RECASMHEFZIGEN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(benzyloxy)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(benzyloxy)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(benzyloxy)ethyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.199257
• LogD (pH = 7.4): 0.51321644
• Log P: 1.0068059
• 摩尔折射率: 91.3879 cm^3
• 极化性: 36.656036 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5