1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 328701
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)16-20-15(25-22-16)11-23-9-7-18(8-10-23)17(24)19-13-5-3-4-6-14(13)21-18/h3-6,12,21H,7-11H2,1-2H3,(H,19,24)
• InChIKey: HLTOUMBLCOESNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.947477
• LogD (pH = 7.4): 1.9933757
• Log P: 2.0535126
• 摩尔折射率: 98.4281 cm^3
• 极化性: 35.7919 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.29
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3