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

• ChemBase编号: 194509
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1c(OC)cccc1)/C)(C)C
• Canonical SMILES: COc1ccccc1N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C17H21NO2/c1-10(18-12-7-5-6-8-14(12)20-4)15-13(19)9-11-16(15)17(11,2)3/h5-8,11,16,18H,9H2,1-4H3/b15-10+/t11-,16-/m1/s1
• InChIKey: UZOQDLREUIMSED-OHLSAQJJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250419
• PubChem CID: 5417082

理论计算性质

• Acid pKa: 15.482865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5063002
• LogD (pH = 7.4): 2.5063007
• Log P: 2.5063007
• 摩尔折射率: 81.9925 cm^3
• 极化性: 30.774471 Å^3
• 极化表面积: 38.33 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds