(1S,5R)-6-methanesulfonyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 481101
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C14H21N3O2S/c1-20(18,19)17-10-13-2-3-14(17)11-16(9-13)8-12-4-6-15-7-5-12/h4-7,13-14H,2-3,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: YZDAEHQEOWGBHX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methanesulfonyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-methanesulfonyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(methylsulfonyl)-3-(4-pyridinylmethyl)-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): -2.2850213
• LogD (pH = 7.4): -0.59739345
• Log P: -0.16389096
• 摩尔折射率: 78.1875 cm^3
• 极化性: 31.388603 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: 0.52
• LOG S: 0.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2