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

• ChemBase编号: 412373
• 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)C(Cn1nccc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H23N5O2/c1-14(13-24-10-4-9-20-24)17(25)23-11-7-19(8-12-23)18(26)21-15-5-2-3-6-16(15)22-19/h2-6,9-10,14,22H,7-8,11-13H2,1H3,(H,21,26)
• InChIKey: LXBIWVXJXPSUSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74917084
• LogD (pH = 7.4): 0.74934155
• Log P: 0.7493449
• 摩尔折射率: 111.994 cm^3
• 极化性: 37.2498 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3