1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 491560
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C(=O)O)C
• InChI: InChI=1S/C18H25N3O5/c1-12(2)5-7-18(16(24)25)6-4-8-21(11-18)14(22)9-13-10-19-17(26)20(3)15(13)23/h5,10H,4,6-9,11H2,1-3H3,(H,19,26)(H,24,25)
• InChIKey: ZHVCMVDYLLMVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methylbut-2-en-1-yl)-1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2729235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7210843
• LogD (pH = 7.4): -2.453989
• Log P: 0.52885
• 摩尔折射率: 95.0356 cm^3
• 极化性: 36.177414 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.73
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 5