8',9'-dimethoxy-4,4-dimethyl-3',5',6',10'b-tetrahydro-2'H-spiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione

• ChemBase编号: 184886
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C12(C3N(C(=O)C2)CCc2c3cc(c(c2)OC)OC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: COc1cc2CCN3C(c2cc1OC)C1(CC3=O)C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C21H25NO5/c1-20(2)9-16(23)21(17(24)10-20)11-18(25)22-6-5-12-7-14(26-3)15(27-4)8-13(12)19(21)22/h7-8,19H,5-6,9-11H2,1-4H3
• InChIKey: LLTMLVOHVZYNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8',9'-dimethoxy-4,4-dimethyl-3',5',6',10'b-tetrahydro-2'H-spiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione
• IUPAC传统名: 8',9'-dimethoxy-4,4-dimethyl-2',5',6',10'b-tetrahydrospiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione

登记号

• PubChem SID: 164240796
• PubChem CID: 3823116

理论计算性质

• Acid pKa: 19.26992
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.018306
• LogD (pH = 7.4): 2.0183063
• Log P: 2.0183063
• 摩尔折射率: 98.954 cm^3
• 极化性: 38.501297 Å^3
• 极化表面积: 72.91 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: Rare Derivatives of Natural Compounds