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

• ChemBase编号: 766024
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-3-9-21-23-12-19(24-21)15-25-13-17-10-11-20(25)16-26(14-17)22(27)18-7-5-4-6-8-18/h4-8,12,17,20H,2-3,9-11,13-16H2,1H3,(H,23,24)/t17-,20-/m1/s1
• InChIKey: UPYMLSFNSXJRHF-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5619535
• LogD (pH = 7.4): 2.898975
• Log P: 3.088657
• 摩尔折射率: 108.1161 cm^3
• 极化性: 41.658314 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6