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

• ChemBase编号: 560895
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC1CCC1
• Canonical SMILES: O=C1N(CC2CCC2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C17H23N3O/c21-16-17(8-10-18-11-9-17)19-14-6-1-2-7-15(14)20(16)12-13-4-3-5-13/h1-2,6-7,13,18-19H,3-5,8-12H2
• InChIKey: HGHPYRDDNCGCCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8563242
• LogD (pH = 7.4): -0.96466887
• Log P: 1.3461807
• 摩尔折射率: 84.4108 cm^3
• 极化性: 32.26133 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: 2.44
• LOG S: -3.37
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2