(1S,6R)-9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 783367
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H25ClN4O/c1-3-4-5-14-18-13(16(17)19-14)10-21-11-6-7-12(21)9-20(2)15(22)8-11/h11-12H,3-10H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: VIURPOZOBQMOBP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.318131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03627712
• LogD (pH = 7.4): 1.4472244
• Log P: 1.61865
• 摩尔折射率: 87.4208 cm^3
• 极化性: 34.19893 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.23
• 极化表面积: 52.23 Å^2