1-(cyclobutylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 458258
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CC1CCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC1CCC1
• InChI: InChI=1S/C17H23N3O/c21-16-17(19-15-7-2-1-6-14(15)18-16)8-10-20(11-9-17)12-13-4-3-5-13/h1-2,6-7,13,19H,3-5,8-12H2,(H,18,21)
• InChIKey: HWKSCSCTHNDEGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5039203
• LogD (pH = 7.4): -0.17318137
• Log P: 1.8651625
• 摩尔折射率: 86.5896 cm^3
• 极化性: 32.26226 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.65
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2