5-(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: 412052
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N5O4/c24-14(9-11-10-19-17(27)21-15(11)25)23-7-5-18(6-8-23)16(26)20-12-3-1-2-4-13(12)22-18/h1-4,10,22H,5-9H2,(H,20,26)(H2,19,21,25,27)
• InChIKey: WIMQALSDCAMUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(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: 5-(2-oxo-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[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: 9.673217
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.2451859
• LogD (pH = 7.4): -1.2474394
• Log P: -1.245157
• 摩尔折射率: 98.2669 cm^3
• 极化性: 36.06763 Å^3
• 极化表面积: 119.64 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: 4
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 2