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

• ChemBase编号: 194707
• 分子式: C33H38N2O2
• 平均质量: 494.66702
• 单一同位素质量: 494.29332847
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(/Nc1ccc(Cc2ccc(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)Cc1ccc(cc1)N/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C33H38N2O2/c1-18(28-26(36)16-24-30(28)32(24,3)4)34-22-11-7-20(8-12-22)15-21-9-13-23(14-10-21)35-19(2)29-27(37)17-25-31(29)33(25,5)6/h7-14,24-25,30-31,34-35H,15-17H2,1-6H3/b28-18-,29-19-/t24-,25-,30-,31-/m1/s1
• InChIKey: NJPFRICOUWQZCE-SEWLUMTNSA-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)phenyl]methyl}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)phenyl]methyl}phenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164250617
• PubChem CID: 71753147

理论计算性质

• Log P: 5.446492
• 摩尔折射率: 154.7378 cm^3
• 极化性: 57.56614 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 17.153484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4464808
• LogD (pH = 7.4): 5.4464917

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds