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

• ChemBase编号: 189788
• 分子式: C15H19Cl2NO2
• 平均质量: 316.22286
• 单一同位素质量: 315.07928421
• SMILES: C1(C(C1)(Cl)Cl)(C(=O)N/C(=C\1/[C@@H]2C([C@@H]2CC1=O)(C)C)/C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NC(=O)C1(C)CC1(Cl)Cl
• InChI: InChI=1S/C15H19Cl2NO2/c1-7(18-12(20)14(4)6-15(14,16)17)10-9(19)5-8-11(10)13(8,2)3/h8,11H,5-6H2,1-4H3,(H,18,20)/b10-7+/t8-,11-,14?/m1/s1
• InChIKey: NMDNFFOFDGFGOO-ALUCWVKQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245698
• PubChem CID: 16397356

理论计算性质

• Acid pKa: 13.681374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4854658
• LogD (pH = 7.4): 2.4854655
• Log P: 2.4854658
• 摩尔折射率: 80.7087 cm^3
• 极化性: 30.940481 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 2
• 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