3-[(5S)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1H-indole

• ChemBase编号: 204041
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1([C@H]2c3c(c4c(cc3CCN2C)OCO4)OC)c[nH]c2c1cccc2
• Canonical SMILES: COc1c2c(CCN([C@H]2c2c[nH]c3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C20H20N2O3/c1-22-8-7-12-9-16-19(25-11-24-16)20(23-2)17(12)18(22)14-10-21-15-6-4-3-5-13(14)15/h3-6,9-10,18,21H,7-8,11H2,1-2H3/t18-/m0/s1
• InChIKey: AHATZUWZJCUFCV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5S)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1H-indole
• IUPAC传统名: 3-[(5S)-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1H-indole

登记号

• PubChem SID: 164259951
• PubChem CID: 933042

理论计算性质

• Acid pKa: 15.866942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1854857
• LogD (pH = 7.4): 2.8706017
• Log P: 3.3030956
• 摩尔折射率: 95.5097 cm^3
• 极化性: 38.193798 Å^3
• 极化表面积: 46.72 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