(3S)-6,7-dimethoxy-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 218258
• 分子式: C22H21N3O6
• 平均质量: 423.41864
• 单一同位素质量: 423.14303541
• SMILES: N1(C(=O)Cn2c(=O)c3c(nc2)cccc3)[C@@H](Cc2c(C1)cc(c(c2)OC)OC)C(=O)O
• Canonical SMILES: COc1cc2CN(C(=O)Cn3cnc4c(c3=O)cccc4)[C@@H](Cc2cc1OC)C(=O)O
• InChI: InChI=1S/C22H21N3O6/c1-30-18-8-13-7-17(22(28)29)25(10-14(13)9-19(18)31-2)20(26)11-24-12-23-16-6-4-3-5-15(16)21(24)27/h3-6,8-9,12,17H,7,10-11H2,1-2H3,(H,28,29)/t17-/m0/s1
• InChIKey: YUJLMCHFNLVFDG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-6,7-dimethoxy-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: (3S)-6,7-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

登记号

• PubChem SID: 164274168
• PubChem CID: 16408233

理论计算性质

• Acid pKa: 3.366205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0890578
• LogD (pH = 7.4): -2.2427213
• Log P: 0.7411109
• 摩尔折射率: 112.1748 cm^3
• 极化性: 41.740788 Å^3
• 极化表面积: 108.74 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