(1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methyl-4-nitrophenyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase编号: 192860
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1c(cc([N+](=O)[O-])cc1)C)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C17H20N2O3/c1-9-7-11(19(21)22)5-6-13(9)18-10(2)15-14(20)8-12-16(15)17(12,3)4/h5-7,12,16,18H,8H2,1-4H3/b15-10+/t12-,16-/m1/s1
• InChIKey: WAVQMMRONXUCMX-IRVGEHRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methyl-4-nitrophenyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one
• IUPAC传统名: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methyl-4-nitrophenyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164248770
• PubChem CID: 7069530

理论计算性质

• Acid pKa: 15.736403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1173775
• LogD (pH = 7.4): 3.1173775
• Log P: 3.1173775
• 摩尔折射率: 87.8952 cm^3
• 极化性: 31.882769 Å^3
• 极化表面积: 74.92 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