(1S,5R)-6-methanesulfonyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 671407
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C17H26N2O2S/c1-22(20,21)19-13-16-9-10-17(19)14-18(12-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: OVIJRKDDHDMTRA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methanesulfonyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-methanesulfonyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(methylsulfonyl)-3-(3-phenylpropyl)-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): -1.2316792
• LogD (pH = 7.4): 0.4764378
• Log P: 1.7870114
• 摩尔折射率: 89.7004 cm^3
• 极化性: 35.885647 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4