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

• ChemBase编号: 222236
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CN1C(=O)CCC1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H23N3O5/c1-20-7-5-11-12(8-20)16(24-2)18-17(25-10-26-18)15(11)19-13(22)9-21-6-3-4-14(21)23/h3-10H2,1-2H3,(H,19,22)
• InChIKey: BQJBZHQBOWCZCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278146
• PubChem CID: 39377832

理论计算性质

• Acid pKa: 11.941515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2300323
• LogD (pH = 7.4): -0.077376805
• Log P: 0.0031994486
• 摩尔折射率: 95.5989 cm^3
• 极化性: 36.197975 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4
• 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