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

• ChemBase编号: 398382
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(noc1C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H19N5O2/c1-11-17-14(20-23-11)10-21-8-6-16(7-9-21)15(22)18-12-4-2-3-5-13(12)19-16/h2-5,19H,6-10H2,1H3,(H,18,22)
• InChIKey: VWUZIYGWZJKFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0039774
• LogD (pH = 7.4): 0.580024
• Log P: 0.8678812
• 摩尔折射率: 89.2267 cm^3
• 极化性: 32.12274 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.34
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 2