4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase编号: 119880
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: c12c(c3c(cc1CCN(C2)C)OCO3)OC
• Canonical SMILES: COc1c2CN(C)CCc2cc2c1OCO2
• InChI: InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
• InChIKey: XXANNZJIZQTCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC传统名: hydrocotarnine
• 别名: 4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

登记号

• PubChem SID: 162108016
• PubChem CID: 3646

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21094649
• LogD (pH = 7.4): 1.2346488
• Log P: 1.4200933
• 摩尔折射率: 60.1404 cm^3
• 极化性: 23.400034 Å^3
• 极化表面积: 30.93 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: Genuine Natural Compounds