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

• ChemBase编号: 619303
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c1-16-6-2-3-8-20(16)26(24,25)23-13-17-9-10-19(23)15-22(12-17)14-18-7-4-5-11-21-18/h2-8,11,17,19H,9-10,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: KVHONDNZEKNIBU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methylbenzenesulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methylbenzenesulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methylphenyl)sulfonyl]-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): 1.6354047
• LogD (pH = 7.4): 2.5080702
• Log P: 2.5455284
• 摩尔折射率: 102.8555 cm^3
• 极化性: 40.85843 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3