methyl (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase编号: 209178
• 分子式: C11H13NO4
• 平均质量: 223.22522
• 单一同位素质量: 223.0844579
• SMILES: N1[C@H](C(=O)OC)Cc2c(cc(c(c2)O)O)C1
• Canonical SMILES: COC(=O)[C@H]1NCc2c(C1)cc(c(c2)O)O
• InChI: InChI=1S/C11H13NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h3-4,8,12-14H,2,5H2,1H3/t8-/m0/s1
• InChIKey: JVKJKADJNQEXEA-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC传统名: methyl (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

登记号

• PubChem SID: 164265088
• PubChem CID: 6352721

理论计算性质

• Acid pKa: 9.198313
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6756309
• LogD (pH = 7.4): 0.7915577
• Log P: 0.80018616
• 摩尔折射率: 57.1764 cm^3
• 极化性: 22.344078 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2
• 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