4,7,7-trimethyl-1-(4-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl}piperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 193305
• 分子式: C24H34N2O6
• 平均质量: 446.53656
• 单一同位素质量: 446.24168682
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N1CCN(C(=O)C23OC(=O)C(C2(C)C)(CC3)C)CC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C24H34N2O6/c1-19(2)21(5)7-9-23(19,31-17(21)29)15(27)25-11-13-26(14-12-25)16(28)24-10-8-22(6,18(30)32-24)20(24,3)4/h7-14H2,1-6H3
• InChIKey: LHLRTIIKMVJLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-1-(4-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl}piperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: 4,7,7-trimethyl-1-(4-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl}piperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

登记号

• PubChem SID: 164249215
• PubChem CID: 2921454

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.394687
• LogD (pH = 7.4): 2.394687
• Log P: 2.394687
• 摩尔折射率: 113.1278 cm^3
• 极化性: 45.330517 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 2
• 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