1-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 795575
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N5O4/c24-14-5-8-23(17(27)20-14)11-15(25)22-9-6-18(7-10-22)16(26)19-12-3-1-2-4-13(12)21-18/h1-5,8,21H,6-7,9-11H2,(H,19,26)(H,20,24,27)
• InChIKey: JDXFVAUBXUANLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[2-oxo-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)ethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746498
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0634241
• LogD (pH = 7.4): -1.0653038
• Log P: -1.063375
• 摩尔折射率: 98.6247 cm^3
• 极化性: 36.06763 Å^3
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.87
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 2