(1R,5R)-3-methanesulfonyl-6-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 775686
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cnc(nc3)c3c(C)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C20H26N4O2S/c1-15-5-3-4-6-19(15)20-21-9-17(10-22-20)12-23-11-16-7-8-18(23)14-24(13-16)27(2,25)26/h3-6,9-10,16,18H,7-8,11-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: AJYZWAVIYNXZNM-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50058144
• LogD (pH = 7.4): 1.9688495
• Log P: 2.1666322
• 摩尔折射率: 117.461 cm^3
• 极化性: 42.525307 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.21
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3