1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)pyrrolidine

• ChemBase编号: 224068
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H22N2O5S/c1-17-8-5-11-12(9-17)13(21-2)14-15(23-10-22-14)16(11)24(19,20)18-6-3-4-7-18/h3-10H2,1-2H3
• InChIKey: FCHCPOJUCKWMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)pyrrolidine
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}pyrrolidine

登记号

• PubChem SID: 164279978
• PubChem CID: 49652708

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3417214
• LogD (pH = 7.4): 0.8660822
• Log P: 0.87927365
• 摩尔折射率: 89.6327 cm^3
• 极化性: 35.384125 Å^3
• 极化表面积: 68.31 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