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

• ChemBase编号: 119810
• 分子式: C16H18N2O6
• 平均质量: 334.32392
• 单一同位素质量: 334.11648631
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)O
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)O
• InChI: InChI=1S/C16H18N2O6/c1-23-12-6-9-5-11-15(21)17(4-3-14(19)20)16(22)18(11)8-10(9)7-13(12)24-2/h6-7,11H,3-5,8H2,1-2H3,(H,19,20)/t11-/m0/s1
• InChIKey: PCVHDVXANQFIOQ-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107926
• PubChem CID: 17571565

理论计算性质

• Acid pKa: 3.7364788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3904591
• LogD (pH = 7.4): -2.9173038
• Log P: 0.37310308
• 摩尔折射率: 82.2174 cm^3
• 极化性: 31.718536 Å^3
• 极化表面积: 96.38 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