ethyl 2-amino-7-hydroxy-5',5',7'-trimethyl-3'-oxo-4'-azaspiro[chromene-4,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),8',10'-triene-3-carboxylate

• ChemBase编号: 199846
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: C12(C(=O)N3c4c1cccc4C(CC3(C)C)C)C(=C(Oc1c2ccc(c1)O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C31c1cccc4c1N(C3=O)C(C)(C)CC4C)ccc(c2)O
• InChI: InChI=1S/C25H26N2O5/c1-5-31-22(29)19-21(26)32-18-11-14(28)9-10-16(18)25(19)17-8-6-7-15-13(2)12-24(3,4)27(20(15)17)23(25)30/h6-11,13,28H,5,12,26H2,1-4H3
• InChIKey: VYAJMYVGACWBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-7-hydroxy-5',5',7'-trimethyl-3'-oxo-4'-azaspiro[chromene-4,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),8',10'-triene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-7-hydroxy-5',5',7'-trimethyl-3'-oxo-4'-azaspiro[chromene-4,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),8',10'-triene-3-carboxylate

登记号

• PubChem SID: 164255756
• PubChem CID: 2957278

理论计算性质

• Acid pKa: 9.321317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.526319
• LogD (pH = 7.4): 3.5216017
• Log P: 3.5267482
• 摩尔折射率: 128.5255 cm^3
• 极化性: 45.809547 Å^3
• 极化表面积: 102.09 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 (2:1)
• 分类: Derivatives & analogs of Natural Compounds