6-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 422999
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H17N5O4/c23-13-9-12(19-16(26)20-13)14(24)22-7-5-17(6-8-22)15(25)18-10-3-1-2-4-11(10)21-17/h1-4,9,21H,5-8H2,(H,18,25)(H2,19,20,23,26)
• InChIKey: AXXZNTILHWFYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813863
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1376424
• LogD (pH = 7.4): -1.1536493
• Log P: -1.1374079
• 摩尔折射率: 94.9487 cm^3
• 极化性: 34.240887 Å^3
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.62
• LOG S: -2.57
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 1