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

• ChemBase编号: 397104
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C1COCC1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)C1COCC1)C
• InChI: InChI=1S/C22H31N3O3/c1-16(2)7-11-25-19-6-4-3-5-18(19)23-22(21(25)27)9-12-24(13-10-22)20(26)17-8-14-28-15-17/h3-6,16-17,23H,7-15H2,1-2H3
• InChIKey: ONIVZWYEPPSZDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4742396
• LogD (pH = 7.4): 1.4742393
• Log P: 1.4742397
• 摩尔折射率: 109.8516 cm^3
• 极化性: 41.850243 Å^3
• 极化表面积: 61.88 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: 1.79
• LOG S: -3.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4