ethyl 2-amino-5',5',7'-trimethyl-3',5-dioxo-5H-4'-azaspiro[pyrano[3,2-c]chromene-4,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraene-3-carboxylate

• ChemBase编号: 201464
• 分子式: C28H24N2O6
• 平均质量: 484.49996
• 单一同位素质量: 484.1634365
• SMILES: C12(c3c(OC(=C1C(=O)OCC)N)c1c(oc3=O)cccc1)C(=O)N1c3c2cccc3C(=CC1(C)C)C
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C31C(=O)N1c4c3cccc4C(=CC1(C)C)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C28H24N2O6/c1-5-34-24(31)20-23(29)36-22-16-9-6-7-12-18(16)35-25(32)19(22)28(20)17-11-8-10-15-14(2)13-27(3,4)30(21(15)17)26(28)33/h6-13H,5,29H2,1-4H3
• InChIKey: WRYPTXXKULXGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5',5',7'-trimethyl-3',5-dioxo-5H-4'-azaspiro[pyrano[3,2-c]chromene-4,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5',5',7'-trimethyl-3',5-dioxo-4'-azaspiro[pyrano[3,2-c]chromene-4,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraene-3-carboxylate

登记号

• PubChem SID: 164257374
• PubChem CID: 2954791

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.928032
• LogD (pH = 7.4): 2.9285626
• Log P: 2.9285696
• 摩尔折射率: 142.3479 cm^3
• 极化性: 50.430115 Å^3
• 极化表面积: 108.16 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