4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 196693
• 分子式: C23H34N2O6
• 平均质量: 434.52586
• 单一同位素质量: 434.24168682
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NCCCNC(=O)C12OC(=O)C(C1(C)C)(CC2)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NCCCNC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C23H34N2O6/c1-18(2)20(5)8-10-22(18,30-16(20)28)14(26)24-12-7-13-25-15(27)23-11-9-21(6,17(29)31-23)19(23,3)4/h7-13H2,1-6H3,(H,24,26)(H,25,27)
• InChIKey: XGRKUKXYQLTUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164252603
• PubChem CID: 3492779

理论计算性质

• Acid pKa: 14.738081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1788194
• LogD (pH = 7.4): 2.1788194
• Log P: 2.1788194
• 摩尔折射率: 110.1688 cm^3
• 极化性: 44.214294 Å^3
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 6
• 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