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

• ChemBase编号: 184743
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)Cc1ccccc1)/C)(C)C
• Canonical SMILES: O=C(Cc1ccccc1)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C18H21NO2/c1-11(16-14(20)10-13-17(16)18(13,2)3)19-15(21)9-12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3,(H,19,21)/b16-11+/t13-,17-/m1/s1
• InChIKey: XDLMQWRANBAVGO-GBXVVTRASA-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-phenylacetamide
• IUPAC传统名: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-2-phenylacetamide

登记号

• PubChem SID: 164240653
• PubChem CID: 5420893

理论计算性质

• Acid pKa: 13.731287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2456756
• LogD (pH = 7.4): 2.2456753
• Log P: 2.2456756
• 摩尔折射率: 83.362 cm^3
• 极化性: 32.008434 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 3
• 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