2-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 591306
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N3O5/c21-14-5-7-19(17(25)18-14)8-6-15(22)20-10-12-4-2-1-3-11(12)9-13(20)16(23)24/h1-5,7,13H,6,8-10H2,(H,23,24)(H,18,21,25)
• InChIKey: LVLISKTZZGKPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7797623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.543677
• LogD (pH = 7.4): -3.0953298
• Log P: 0.17809185
• 摩尔折射率: 87.0177 cm^3
• 极化性: 33.13351 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.98
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4