1'-(5-hydroxypyrazine-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 685214
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H16N4O3/c22-14-10-18-13(9-19-14)15(23)21-7-5-17(6-8-21)11-3-1-2-4-12(11)20-16(17)24/h1-4,9-10H,5-8H2,(H,19,22)(H,20,24)
• InChIKey: JLKKKEKILLCNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-hydroxypyrazine-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-hydroxypyrazine-2-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-hydroxypyrazin-2-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.696003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73659366
• LogD (pH = 7.4): 0.73446196
• Log P: 0.7366209
• 摩尔折射率: 87.7356 cm^3
• 极化性: 32.417976 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.0
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 1