(1S,2Z,5R)-2-[1-({4-[4-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)phenoxy]phenyl}amino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase编号: 210610
• 分子式: C32H36N2O3
• 平均质量: 496.63984
• 单一同位素质量: 496.27259302
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1ccc(Oc2ccc(N/C(=C\3/[C@@H]4C([C@@H]4CC3=O)(C)C)/C)cc2)cc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Nc1ccc(cc1)Oc1ccc(cc1)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C32H36N2O3/c1-17(27-25(35)15-23-29(27)31(23,3)4)33-19-7-11-21(12-8-19)37-22-13-9-20(10-14-22)34-18(2)28-26(36)16-24-30(28)32(24,5)6/h7-14,23-24,29-30,33-34H,15-16H2,1-6H3/b27-17+,28-18+/t23-,24-,29-,30-/m1/s1
• InChIKey: GSPOOWCSWCUDEK-DUYIDOQLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2Z,5R)-2-[1-({4-[4-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)phenoxy]phenyl}amino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC传统名: (1S,2Z,5R)-2-[1-({4-[4-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)phenoxy]phenyl}amino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164266520
• PubChem CID: 16403390

理论计算性质

• Acid pKa: 17.40866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.854976
• LogD (pH = 7.4): 4.854985
• Log P: 4.854985
• 摩尔折射率: 151.2414 cm^3
• 极化性: 56.516174 Å^3
• 极化表面积: 67.43 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