(1S,5R)-6-benzyl-3-[2-(2-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 577865
• 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(=O)Cc3c(C)cccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-17-7-5-6-10-19(17)13-22(26)24-15-20-11-12-21(16-24)25(23(20)27)14-18-8-3-2-4-9-18/h2-10,20-21H,11-16H2,1H3/t20-,21+/m0/s1
• InChIKey: SVPWWQFWGXVKGB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(2-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(2-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2469676
• LogD (pH = 7.4): 3.2469678
• Log P: 3.2469678
• 摩尔折射率: 106.1797 cm^3
• 极化性: 41.062492 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4