2-{2-[(3S)-3-carbamoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}benzoic acid

• ChemBase编号: 225573
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: N1(C(=O)Cc2c(C(=O)O)cccc2)[C@@H](Cc2c(C1)cc(c(c2)OC)OC)C(=O)N
• Canonical SMILES: COc1cc2C[C@@H](C(=O)N)N(Cc2cc1OC)C(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H22N2O6/c1-28-17-8-13-7-16(20(22)25)23(11-14(13)9-18(17)29-2)19(24)10-12-5-3-4-6-15(12)21(26)27/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,22,25)(H,26,27)/t16-/m0/s1
• InChIKey: QBIZAJLYWQRMOL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S)-3-carbamoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}benzoic acid
• IUPAC传统名: 2-{2-[(3S)-3-carbamoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}benzoic acid

登记号

• PubChem SID: 164281483
• PubChem CID: 71753358

理论计算性质

• Acid pKa: 3.8516214
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41135374
• LogD (pH = 7.4): -1.9969106
• Log P: 1.2410026
• 摩尔折射率: 104.7381 cm^3
• 极化性: 40.075787 Å^3
• 极化表面积: 119.16 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