ethyl 2-amino-10'-methoxy-5',5',7,7,7'-pentamethyl-3',5-dioxo-5,6,7,8-tetrahydro-4'-azaspiro[chromene-4,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraene-3-carboxylate

• ChemBase编号: 198703
• 分子式: C28H32N2O6
• 平均质量: 492.56348
• 单一同位素质量: 492.22603675
• SMILES: C12(C(=O)N3c4c2cc(cc4C(=CC3(C)C)C)OC)C(=C(OC2=C1C(=O)CC(C2)(C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(N)OC2=C(C31c1cc(OC)cc4c1N(C3=O)C(C)(C)C=C4C)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C28H32N2O6/c1-8-35-24(32)21-23(29)36-19-13-26(3,4)12-18(31)20(19)28(21)17-10-15(34-7)9-16-14(2)11-27(5,6)30(22(16)17)25(28)33/h9-11H,8,12-13,29H2,1-7H3
• InChIKey: ZSCVMTHXPQXJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-10'-methoxy-5',5',7,7,7'-pentamethyl-3',5-dioxo-5,6,7,8-tetrahydro-4'-azaspiro[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-10'-methoxy-5',5',7,7,7'-pentamethyl-3',5-dioxo-6,8-dihydro-4'-azaspiro[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: 164254613
• PubChem CID: 2957655

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9867654
• LogD (pH = 7.4): 2.987407
• Log P: 2.987415
• 摩尔折射率: 145.7809 cm^3
• 极化性: 51.831486 Å^3
• 极化表面积: 108.16 Å^2
• 可自由旋转的化学键: 4
• 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