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

• ChemBase编号: 555348
• 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)Cc1cnccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2S/c1-16-5-2-3-7-20(16)26(24,25)23-14-18-8-9-19(23)15-22(13-18)12-17-6-4-10-21-11-17/h2-7,10-11,18-19H,8-9,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: ICZIXRPGQXAPDN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methylbenzenesulfonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methylbenzenesulfonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methylphenyl)sulfonyl]-3-(3-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): 0.8484287
• LogD (pH = 7.4): 2.28422
• Log P: 2.4640565
• 摩尔折射率: 103.3777 cm^3
• 极化性: 40.857586 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