N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase编号: 223934
• 分子式: C19H29N3O5S
• 平均质量: 411.51566
• 单一同位素质量: 411.18279204
• SMILES: c1(S(=O)(=O)NCC2N(CCC2)CC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: CCN1CCCC1CNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C19H29N3O5S/c1-4-22-8-5-6-13(22)10-20-28(23,24)19-14-7-9-21(2)11-15(14)16(25-3)17-18(19)27-12-26-17/h13,20H,4-12H2,1-3H3
• InChIKey: QPGBTMLNSCHNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

登记号

• PubChem SID: 164279844
• PubChem CID: 49652602

理论计算性质

• Acid pKa: 9.753588
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.582895
• LogD (pH = 7.4): 0.6317014
• Log P: 1.0908171
• 摩尔折射率: 107.1739 cm^3
• 极化性: 42.408543 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5
• 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