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

• ChemBase编号: 189878
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)Cc1cc(c(c(c1)OC)OC)OC)/C)(C)C
• Canonical SMILES: COc1cc(CC(=O)N/C(=C/2\C(=O)C[C@@H]3[C@H]2C3(C)C)/C)cc(c1OC)OC
• InChI: InChI=1S/C21H27NO5/c1-11(18-14(23)10-13-19(18)21(13,2)3)22-17(24)9-12-7-15(25-4)20(27-6)16(8-12)26-5/h7-8,13,19H,9-10H2,1-6H3,(H,22,24)/b18-11+/t13-,19-/m1/s1
• InChIKey: SDIFUWDNVVAWBF-RNRVPZRVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245788
• PubChem CID: 7078999

理论计算性质

• Acid pKa: 13.731256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7726617
• LogD (pH = 7.4): 1.7726616
• Log P: 1.7726617
• 摩尔折射率: 102.7516 cm^3
• 极化性: 39.580193 Å^3
• 极化表面积: 73.86 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