(1S,5R)-6-methanesulfonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 842390
• 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)Cc1ncccc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C14H21N3O2S/c1-20(18,19)17-9-12-5-6-14(17)11-16(8-12)10-13-4-2-3-7-15-13/h2-4,7,12,14H,5-6,8-11H2,1H3/t12-,14+/m0/s1
• InChIKey: DJUZNQUBIQKYEI-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methanesulfonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-methanesulfonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(methylsulfonyl)-3-(2-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): -1.3827851
• LogD (pH = 7.4): -0.17602673
• Log P: -0.082419075
• 摩尔折射率: 77.6653 cm^3
• 极化性: 31.389677 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