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

• ChemBase编号: 676445
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCC(C)(C)C
• Canonical SMILES: O=C1N(CCC(C)(C)C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C18H27N3O/c1-17(2,3)10-13-21-15-7-5-4-6-14(15)20-18(16(21)22)8-11-19-12-9-18/h4-7,19-20H,8-13H2,1-3H3
• InChIKey: LSPNRDIEUCDBHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1705049
• LogD (pH = 7.4): -0.2788496
• Log P: 2.032
• 摩尔折射率: 90.7651 cm^3
• 极化性: 34.836655 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.19
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3