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

• ChemBase编号: 420989
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1occc1)CC2)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C22H29N3O2/c1-21(2,3)16-25-19-9-5-4-8-18(19)23-22(20(25)26)10-12-24(13-11-22)15-17-7-6-14-27-17/h4-9,14,23H,10-13,15-16H2,1-3H3
• InChIKey: RVFOHDXMIJTWMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9089365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48761132
• LogD (pH = 7.4): 2.2461371
• Log P: 2.9111063
• 摩尔折射率: 108.3083 cm^3
• 极化性: 41.287216 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.95
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4