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

• ChemBase编号: 341960
• 分子式: C16H27ClN4
• 平均质量: 310.86538
• 单一同位素质量: 310.19242456
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H27ClN4/c1-3-4-5-15-18-14(16(17)19-15)11-21-9-12-6-7-13(21)10-20(2)8-12/h12-13H,3-11H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: NNTBQTQGCOLJBW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3874235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4009172
• LogD (pH = 7.4): 0.17938013
• Log P: 2.0473583
• 摩尔折射率: 87.9803 cm^3
• 极化性: 34.495243 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.57
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5