5-[2-(cyclopropylcarbamoyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 825356
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(=O)c(cn(c1)C(C)C)C(=O)O
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cn(cc(c1=O)C(=O)O)C(C)C)NC1CC1
• InChI: InChI=1S/C18H24N4O5/c1-10(2)21-8-12(15(23)13(9-21)18(26)27)17(25)22-6-5-19-7-14(22)16(24)20-11-3-4-11/h8-11,14,19H,3-7H2,1-2H3,(H,20,24)(H,26,27)
• InChIKey: LPIFHUNPGFVEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(cyclopropylcarbamoyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(cyclopropylcarbamoyl)piperazine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylic acid
• 别名: 5-({2-[(cyclopropylamino)carbonyl]-1-piperazinyl}carbonyl)-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6448693
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.151561
• LogD (pH = 7.4): -3.6191218
• Log P: -3.1532805
• 摩尔折射率: 96.3581 cm^3
• 极化性: 36.995483 Å^3
• 极化表面积: 119.05 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: 6
• 质子供体: 3
• Log P: -1.83
• LOG S: -1.69
• 极化表面积: 120.74 Å^2
• 可自由旋转的化学键: 5