4'-(2H-1,3-benzodioxol-5-yl)-10'-methoxy-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: 192232
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: N12C3(Oc4c(C2CC(=N1)c1cc2c(OCO2)cc1)cccc4OC)CC(OCC3)(C)C
• Canonical SMILES: COc1cccc2c1OC1(CCOC(C1)(C)C)N1C2CC(=N1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N2O5/c1-23(2)13-24(9-10-30-23)26-18(16-5-4-6-20(27-3)22(16)31-24)12-17(25-26)15-7-8-19-21(11-15)29-14-28-19/h4-8,11,18H,9-10,12-14H2,1-3H3
• InChIKey: POHWASUPUPTLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(2H-1,3-benzodioxol-5-yl)-10'-methoxy-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'-(2H-1,3-benzodioxol-5-yl)-10'-methoxy-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: 164248142
• PubChem CID: 4203603

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.850627
• LogD (pH = 7.4): 3.851232
• Log P: 3.8512397
• 摩尔折射率: 112.639 cm^3
• 极化性: 44.6521 Å^3
• 极化表面积: 61.75 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

• 分类: Derivatives & analogs of Natural Compounds