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

• ChemBase编号: 334370
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(oc(n1)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)16-22-21-15(25-16)11-23-9-7-18(8-10-23)17(24)19-13-5-3-4-6-14(13)20-18/h3-6,12,20H,7-11H2,1-2H3,(H,19,24)
• InChIKey: PMZXGFRQLFCAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-isopropyl-1,3,4-oxadiazol-2-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): -0.35897303
• LogD (pH = 7.4): 0.7198312
• Log P: 0.78568274
• 摩尔折射率: 98.5539 cm^3
• 极化性: 35.79208 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