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

• ChemBase编号: 581445
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C17H27ClN4O/c1-3-4-5-16-19-15(17(18)20-16)11-22-9-13-6-7-14(22)10-21(8-13)12(2)23/h13-14H,3-11H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: DEBCYDRTWJFJMU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6503362
• LogD (pH = 7.4): 1.5156932
• Log P: 1.5535377
• 摩尔折射率: 92.2515 cm^3
• 极化性: 36.035404 Å^3
• 极化表面积: 52.23 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: 2.29
• LOG S: -3.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5