(1S,5R)-6-benzyl-3-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 528305
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc([nH]c1)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-3-9-21-23-12-19(24-21)15-25-14-18-10-11-20(16-25)26(22(18)27)13-17-7-5-4-6-8-17/h4-8,12,18,20H,2-3,9-11,13-16H2,1H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: JBBIOUZAJVQHGD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.28663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6062505
• LogD (pH = 7.4): 2.903497
• Log P: 3.0725253
• 摩尔折射率: 107.4602 cm^3
• 极化性: 41.876347 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7