7-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-4-methyl-2H-chromen-2-one

• ChemBase编号: 194568
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1cc2oc(=O)cc(c2cc1)C)/C)(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C20H21NO3/c1-10-7-17(23)24-16-8-12(5-6-13(10)16)21-11(2)18-15(22)9-14-19(18)20(14,3)4/h5-8,14,19,21H,9H2,1-4H3/b18-11+/t14-,19-/m1/s1
• InChIKey: YASKTEISDAHBCW-LLQVOFOBSA-N

名称和登记号

名称

• IUPAC标准名: 7-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-4-methylchromen-2-one

登记号

• PubChem SID: 164250478
• PubChem CID: 7069598

理论计算性质

• Acid pKa: 16.425377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7734802
• LogD (pH = 7.4): 2.7734802
• Log P: 2.7734804
• 摩尔折射率: 95.3019 cm^3
• 极化性: 35.46237 Å^3
• 极化表面积: 55.4 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: Rare Derivatives of Natural Compounds