4,7,7-trimethyl-3-oxo-N-[5-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)pentyl]bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 196763
• 分子式: C27H42N2O4
• 平均质量: 458.63338
• 单一同位素质量: 458.31445783
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCCCCCNC(=O)C12C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NCCCCCNC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C27H42N2O4/c1-22(2)24(5)10-12-26(22,16-18(24)30)20(32)28-14-8-7-9-15-29-21(33)27-13-11-25(6,19(31)17-27)23(27,3)4/h7-17H2,1-6H3,(H,28,32)(H,29,33)
• InChIKey: DJVURJSKRPFLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-3-oxo-N-[5-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)pentyl]bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-3-oxo-N-[5-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)pentyl]bicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164252673
• PubChem CID: 3352287

理论计算性质

• Acid pKa: 15.234326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7732725
• LogD (pH = 7.4): 3.7732835
• Log P: 3.7732837
• 摩尔折射率: 126.9484 cm^3
• 极化性: 50.11509 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 8
• 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