1-N,4-N-bis({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl})benzene-1,4-dicarboxamide

• ChemBase编号: 208692
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)c1ccc(C(=O)N/C(=C\2/[C@@H]3C([C@@H]3CC2=O)(C)C)/C)cc1)/C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C28H32N2O4/c1-13(21-19(31)11-17-23(21)27(17,3)4)29-25(33)15-7-9-16(10-8-15)26(34)30-14(2)22-20(32)12-18-24(22)28(18,5)6/h7-10,17-18,23-24H,11-12H2,1-6H3,(H,29,33)(H,30,34)/b21-13+,22-14+/t17-,18-,23-,24-/m1/s1
• InChIKey: PMLGGWDNKDLHNU-WMNHHFJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-N,4-N-bis({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl})benzene-1,4-dicarboxamide
• IUPAC传统名: 1-N,4-N-bis({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl})benzene-1,4-dicarboxamide

登记号

• PubChem SID: 164264602
• PubChem CID: 16402376

理论计算性质

• Acid pKa: 12.693141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5577743
• LogD (pH = 7.4): 2.5577724
• Log P: 2.5577745
• 摩尔折射率: 132.5632 cm^3
• 极化性: 49.57652 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 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