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

• ChemBase编号: 707822
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(C(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C19H23N5O2/c1-13-11-20-24(12-13)14(2)17(25)23-9-7-19(8-10-23)18(26)21-15-5-3-4-6-16(15)22-19/h3-6,11-12,14,22H,7-10H2,1-2H3,(H,21,26)
• InChIKey: DZIBNHMUHFCUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(4-methylpyrazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(4-methyl-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): 1.0513926
• LogD (pH = 7.4): 1.0515286
• Log P: 1.0515314
• 摩尔折射率: 112.2552 cm^3
• 极化性: 37.173187 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2