12'-bromo-4'-(3,4-dimethoxyphenyl)-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: 191953
• 分子式: C24H27BrN2O4
• 平均质量: 487.38618
• 单一同位素质量: 486.11541935
• SMILES: N12C3(Oc4c(C2CC(=N1)c1cc(c(cc1)OC)OC)cc(cc4)Br)CC(OCC3)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C1=NN2C(C1)c1cc(Br)ccc1OC12CCOC(C1)(C)C
• InChI: InChI=1S/C24H27BrN2O4/c1-23(2)14-24(9-10-30-23)27-19(17-12-16(25)6-8-20(17)31-24)13-18(26-27)15-5-7-21(28-3)22(11-15)29-4/h5-8,11-12,19H,9-10,13-14H2,1-4H3
• InChIKey: LOALXCOTIUEAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12'-bromo-4'-(3,4-dimethoxyphenyl)-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: 12'-bromo-4'-(3,4-dimethoxyphenyl)-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: 164247863
• PubChem CID: 3644237

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8386564
• LogD (pH = 7.4): 4.8390822
• Log P: 4.8390875
• 摩尔折射率: 120.9581 cm^3
• 极化性: 47.444714 Å^3
• 极化表面积: 52.52 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
• 分类: Derivatives & analogs of Natural Compounds