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

• ChemBase编号: 194643
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCc1cc(c(cc1)OC)OC)/C)(C)C
• Canonical SMILES: COc1cc(CCN/C(=C/2\C(=O)C[C@@H]3[C@H]2C3(C)C)/C)ccc1OC
• InChI: InChI=1S/C20H27NO3/c1-12(18-15(22)11-14-19(18)20(14,2)3)21-9-8-13-6-7-16(23-4)17(10-13)24-5/h6-7,10,14,19,21H,8-9,11H2,1-5H3/b18-12+/t14-,19-/m1/s1
• InChIKey: XIURQJMAEMJWEL-YUIXEQDVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250553
• PubChem CID: 16398352

理论计算性质

• Acid pKa: 19.54102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6224923
• LogD (pH = 7.4): 2.721442
• Log P: 2.7228613
• 摩尔折射率: 96.2649 cm^3
• 极化性: 36.893467 Å^3
• 极化表面积: 47.56 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