(1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 686656
• 分子式: C16H27ClN4O2S
• 平均质量: 374.92918
• 单一同位素质量: 374.1543248
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H27ClN4O2S/c1-3-4-5-15-18-14(16(17)19-15)11-20-8-12-6-7-13(20)10-21(9-12)24(2,22)23/h12-13H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: DZOSROJTYBBFFF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.318024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47797313
• LogD (pH = 7.4): 1.0332202
• Log P: 1.0485766
• 摩尔折射率: 95.8525 cm^3
• 极化性: 38.333958 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5