2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetic acid

• ChemBase编号: 441207
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(=O)O)CC2
• Canonical SMILES: OC(=O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C14H17N3O3/c18-12(19)9-17-7-5-14(6-8-17)13(20)15-10-3-1-2-4-11(10)16-14/h1-4,16H,5-9H2,(H,15,20)(H,18,19)
• InChIKey: VIKUEBVPNBKWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetic acid
• IUPAC传统名: 3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-ylacetic acid
• 别名: (3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3766559
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6112454
• LogD (pH = 7.4): -2.6186137
• Log P: -2.6112442
• 摩尔折射率: 76.1312 cm^3
• 极化性: 28.015175 Å^3
• 极化表面积: 81.67 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: 0.94
• LOG S: -4.08
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2