4-{6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.02,6]tridecane]-1'(9'),4',10',12'-tetraen-4'-yl}-2-methoxyphenol

• ChemBase编号: 192786
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N12C3(Oc4c(C2CC(=N1)c1cc(c(cc1)O)OC)cccc4)CC(OCC3)(C)C
• Canonical SMILES: COc1cc(ccc1O)C1=NN2C(C1)c1ccccc1OC12CCOC(C1)(C)C
• InChI: InChI=1S/C23H26N2O4/c1-22(2)14-23(10-11-28-22)25-18(16-6-4-5-7-20(16)29-23)13-17(24-25)15-8-9-19(26)21(12-15)27-3/h4-9,12,18,26H,10-11,13-14H2,1-3H3
• InChIKey: NQVUUYKCIYGUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraen-4'-yl}-2-methoxyphenol
• IUPAC传统名: 4-{6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraen-4'-yl}-2-methoxyphenol

登记号

• PubChem SID: 164248696
• PubChem CID: 5938735

理论计算性质

• Acid pKa: 9.547306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9234047
• LogD (pH = 7.4): 3.9213672
• Log P: 3.9244409
• 摩尔折射率: 108.853 cm^3
• 极化性: 42.780277 Å^3
• 极化表面积: 63.52 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds