4-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]butanoic acid

• ChemBase编号: 220191
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)O
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCC(=O)O
• InChI: InChI=1S/C17H20N2O6/c1-24-13-7-10-6-12-16(22)18(5-3-4-15(20)21)17(23)19(12)9-11(10)8-14(13)25-2/h7-8,12H,3-6,9H2,1-2H3,(H,20,21)/t12-/m0/s1
• InChIKey: JEMAGXAQQLLWAC-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]butanoic acid
• IUPAC传统名: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]butanoic acid

登记号

• PubChem SID: 164276101
• PubChem CID: 17572022

理论计算性质

• Acid pKa: 3.923375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9214089
• LogD (pH = 7.4): -2.539594
• Log P: 0.66176426
• 摩尔折射率: 86.9724 cm^3
• 极化性: 33.5416 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6
• 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