6-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid

• ChemBase编号: 219888
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCCCC(=O)O
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCCCC(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-26-15-9-12-8-14-18(24)20(7-5-3-4-6-17(22)23)19(25)21(14)11-13(12)10-16(15)27-2/h9-10,14H,3-8,11H2,1-2H3,(H,22,23)/t14-/m0/s1
• InChIKey: NEMXCXHFEIZURY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid
• IUPAC传统名: 6-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid

登记号

• PubChem SID: 164275798
• PubChem CID: 17571763

理论计算性质

• Acid pKa: 4.0047245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04595544
• LogD (pH = 7.4): -1.6054522
• Log P: 1.5509017
• 摩尔折射率: 96.1744 cm^3
• 极化性: 37.19348 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 8
• 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