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

• ChemBase编号: 217802
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: N1(C(=O)Cn2c(=O)c3c(nc2)cccc3)[C@@H](Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1Cc2ccccc2C[C@H]1C(=O)O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N3O4/c24-18(11-22-12-21-16-8-4-3-7-15(16)19(22)25)23-10-14-6-2-1-5-13(14)9-17(23)20(26)27/h1-8,12,17H,9-11H2,(H,26,27)/t17-/m0/s1
• InChIKey: CREUWKHMVNUGJY-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273712
• PubChem CID: 16407797

理论计算性质

• Acid pKa: 3.4886591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6105548
• LogD (pH = 7.4): -1.8927667
• Log P: 1.112882
• 摩尔折射率: 99.2484 cm^3
• 极化性: 36.651848 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 3
• 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