(1R,5R)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 452836
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cnc(nc3)C3CCCCC3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2S/c1-26(24,25)23-13-15-7-8-18(14-23)22(11-15)12-16-9-20-19(21-10-16)17-5-3-2-4-6-17/h9-10,15,17-18H,2-8,11-14H2,1H3/t15-,18-/m1/s1
• InChIKey: OWFFUCLPCXCPLH-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2-cyclohexylpyrimidin-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): 0.46547925
• LogD (pH = 7.4): 1.698957
• Log P: 1.7994004
• 摩尔折射率: 102.8353 cm^3
• 极化性: 40.74185 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: 1.8
• LOG S: -2.49
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3