(1r,5r)-1,5-dibenzoyl-3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 181056
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: [C@]12(C(=O)[C@@](C(=O)c3ccccc3)(CN(C1)C)CN(C2)C)C(=O)c1ccccc1
• Canonical SMILES: CN1C[C@@]2(CN(C[C@](C1)(C2=O)C(=O)c1ccccc1)C)C(=O)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-24-13-22(19(26)17-9-5-3-6-10-17)15-25(2)16-23(14-24,21(22)28)20(27)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/t22-,23+
• InChIKey: WDNSWHWSEAKUMK-ZRZAMGCNSA-N

名称和登记号

名称

• IUPAC标准名: (1r,5r)-1,5-dibenzoyl-3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC传统名: (1R,5S)-1,5-dibenzoyl-3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

登记号

• PubChem SID: 164236966
• PubChem CID: 1745204

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5240605
• LogD (pH = 7.4): 2.8137212
• Log P: 2.9287786
• 摩尔折射率: 108.698 cm^3
• 极化性: 41.952583 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds