3,7-bis(4-methylbenzoyl)-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 215158
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: C12(C(=O)C(CN(C2)C(=O)c2ccc(cc2)C)(CN(C1)C(=O)c1ccc(cc1)C)C(C)C)C(C)C
• Canonical SMILES: CC(C12CN(CC(C2=O)(CN(C1)C(=O)c1ccc(cc1)C)C(C)C)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C29H36N2O3/c1-19(2)28-15-30(25(32)23-11-7-21(5)8-12-23)17-29(20(3)4,27(28)34)18-31(16-28)26(33)24-13-9-22(6)10-14-24/h7-14,19-20H,15-18H2,1-6H3
• InChIKey: CBAVHKPDRMODOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-bis(4-methylbenzoyl)-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC传统名: 1,5-diisopropyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

登记号

• PubChem SID: 164271068
• PubChem CID: 2294690

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.689054
• LogD (pH = 7.4): 5.6890707
• Log P: 5.689071
• 摩尔折射率: 135.8944 cm^3
• 极化性: 51.670532 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds