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

• ChemBase编号: 514977
• 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(Cc1cocc1)CC2)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C22H29N3O2/c1-21(2,3)16-25-19-7-5-4-6-18(19)23-22(20(25)26)9-11-24(12-10-22)14-17-8-13-27-15-17/h4-8,13,15,23H,9-12,14,16H2,1-3H3
• InChIKey: ZJUQVZHFYKEHOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20651424
• LogD (pH = 7.4): 1.9723705
• Log P: 2.9911053
• 摩尔折射率: 108.4308 cm^3
• 极化性: 41.286446 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