2-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 849595
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N3O5/c1-9-12(15(22)19-17(25)18-9)7-14(21)20-8-11-5-3-2-4-10(11)6-13(20)16(23)24/h2-5,13H,6-8H2,1H3,(H,23,24)(H2,18,19,22,25)
• InChIKey: GTFAXGDJYCXXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-[2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6727843
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8637433
• LogD (pH = 7.4): -3.356107
• Log P: -0.038630165
• 摩尔折射率: 87.7796 cm^3
• 极化性: 33.13351 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.86
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 3