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

• ChemBase编号: 633391
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C17H25N3O/c1-16(2,3)12-20-14-7-5-4-6-13(14)19-17(15(20)21)8-10-18-11-9-17/h4-7,18-19H,8-12H2,1-3H3
• InChIKey: LHXJWRFDIUDSFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.909897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4591662
• LogD (pH = 7.4): -0.5675108
• Log P: 1.7433388
• 摩尔折射率: 86.0101 cm^3
• 极化性: 32.992825 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: 2.74
• LOG S: -3.64
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2