4'-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.02,6]tridecane]-1'(9'),4',10',12'-tetraene

• ChemBase编号: 192133
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: N12C3(Oc4c(C2CC(=N1)c1cc2c(OCCO2)cc1)cccc4)CC(OCC3)(C)C
• Canonical SMILES: CC1(C)OCCC2(C1)Oc1ccccc1C1N2N=C(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26N2O4/c1-23(2)15-24(9-10-29-23)26-19(17-5-3-4-6-20(17)30-24)14-18(25-26)16-7-8-21-22(13-16)28-12-11-27-21/h3-8,13,19H,9-12,14-15H2,1-2H3
• InChIKey: NMOOFXKNAGMTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene
• IUPAC传统名: 4'-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene

登记号

• PubChem SID: 164248043
• PubChem CID: 4309667

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8979003
• LogD (pH = 7.4): 3.8987987
• Log P: 3.8988101
• 摩尔折射率: 111.3663 cm^3
• 极化性: 43.96503 Å^3
• 极化表面积: 52.52 Å^2
• 可自由旋转的化学键: 1
• 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