1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 717163
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1cnc([nH]c1=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)6-8-19(18(25)26)7-3-9-22(11-19)17(24)14-10-20-15(13-4-5-13)21-16(14)23/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,25,26)(H,20,21,23)
• InChIKey: LTCSMZDYORWBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1822743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16291445
• LogD (pH = 7.4): -1.5576516
• Log P: 1.4985429
• 摩尔折射率: 96.3693 cm^3
• 极化性: 36.764 Å^3
• 极化表面积: 99.07 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: 1.08
• LOG S: -2.74
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5