N-[2-methoxy-4-(3-methoxy-4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}phenyl)phenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 197091
• 分子式: C36H44N2O6
• 平均质量: 600.74436
• 单一同位素质量: 600.31993714
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1c(cc(c2cc(c(NC(=O)C34C(C(C(=O)C3)(CC4)C)(C)C)cc2)OC)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C12CCC(C2(C)C)(C(=O)C1)C)c1ccc(c(c1)OC)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C36H44N2O6/c1-31(2)33(5)13-15-35(31,19-27(33)39)29(41)37-23-11-9-21(17-25(23)43-7)22-10-12-24(26(18-22)44-8)38-30(42)36-16-14-34(6,28(40)20-36)32(36,3)4/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,37,41)(H,38,42)
• InChIKey: ZKSRORMIRIVKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-4-(3-methoxy-4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}phenyl)phenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-[2-methoxy-4-(3-methoxy-4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}phenyl)phenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164253001
• PubChem CID: 3834551

理论计算性质

• Acid pKa: 11.924427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.3166914
• LogD (pH = 7.4): 6.316679
• Log P: 6.3166914
• 摩尔折射率: 169.9278 cm^3
• 极化性: 66.44468 Å^3
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 7
• 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