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

• ChemBase编号: 193059
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(/NC(CN/C(=C\1/[C@@H]2C([C@@H]2CC1=O)(C)C)/C)C)\C)(C)C
• Canonical SMILES: CC(N/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/C)CN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C23H34N2O2/c1-11(25-13(3)19-17(27)9-15-21(19)23(15,6)7)10-24-12(2)18-16(26)8-14-20(18)22(14,4)5/h11,14-15,20-21,24-25H,8-10H2,1-7H3/b18-12+,19-13-/t11?,14-,15-,20-,21-/m1/s1
• InChIKey: JZBTZADGBMEUIM-SABFIYPYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248969
• PubChem CID: 71753141

理论计算性质

• Acid pKa: 19.256304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.22994
• LogD (pH = 7.4): 2.2943037
• Log P: 2.2951891
• 摩尔折射率: 110.3916 cm^3
• 极化性: 42.108932 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 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