1-[4-(1H-pyrazol-4-yl)butanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 476967
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCCc1c[nH]nc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H23N5O2/c25-17(7-3-4-14-12-20-21-13-14)24-10-8-19(9-11-24)18(26)22-15-5-1-2-6-16(15)23-19/h1-2,5-6,12-13,23H,3-4,7-11H2,(H,20,21)(H,22,26)
• InChIKey: VURTVVBARGRGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-4-yl)butanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(1H-pyrazol-4-yl)butanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-(1H-pyrazol-4-yl)butanoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

Provided by Chembridge

• LOG S: -3.0
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.43

JChem

• 摩尔折射率: 101.9291 cm^3
• 极化性: 37.248596 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.954514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8943898
• LogD (pH = 7.4): 0.8945686
• Log P: 0.8945721