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

• ChemBase编号: 218942
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N1[C@@H](Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1Cc2ccccc2C[C@H]1C(=O)O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N3O5/c24-17(11-23-18(25)14-7-3-4-8-15(14)21-20(23)28)22-10-13-6-2-1-5-12(13)9-16(22)19(26)27/h1-8,16H,9-11H2,(H,21,28)(H,26,27)/t16-/m0/s1
• InChIKey: TUEVYKDSDLPVBB-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274852
• PubChem CID: 16408880

理论计算性质

• Acid pKa: 3.331337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04024085
• LogD (pH = 7.4): -1.2259972
• Log P: 2.1933177
• 摩尔折射率: 100.1251 cm^3
• 极化性: 37.18455 Å^3
• 极化表面积: 107.02 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds