(1S,5R)-3-[(4-acetylphenyl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 492753
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C(=O)C)cc1)Cc1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-17(26)20-9-7-19(8-10-20)13-24-15-21-11-12-22(16-24)25(23(21)27)14-18-5-3-2-4-6-18/h2-10,21-22H,11-16H2,1H3/t21-,22+/m0/s1
• InChIKey: WRRFUZWGZZAVFI-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2050577
• LogD (pH = 7.4): 2.7223344
• Log P: 2.954433
• 摩尔折射率: 107.1608 cm^3
• 极化性: 41.513767 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5