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

• ChemBase编号: 189525
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)[C@H]1[C@H](C1)c1ccccc1)/C)(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H]1c1ccccc1)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C20H23NO2/c1-11(17-16(22)10-15-18(17)20(15,2)3)21-19(23)14-9-13(14)12-7-5-4-6-8-12/h4-8,13-15,18H,9-10H2,1-3H3,(H,21,23)/b17-11+/t13-,14-,15-,18-/m1/s1
• InChIKey: NRQFGONWCDQRKG-QOIJJEPHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245435
• PubChem CID: 11874042

理论计算性质

• Acid pKa: 13.738127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.611955
• LogD (pH = 7.4): 2.6119547
• Log P: 2.611955
• 摩尔折射率: 90.6829 cm^3
• 极化性: 34.964165 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