4'-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 731763
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C20H28N4O3/c1-14-11-23(12-15(2)27-14)18(25)13-24-17-6-4-3-5-16(17)22-20(19(24)26)7-9-21-10-8-20/h3-6,14-15,21-22H,7-13H2,1-2H3/t14-,15+
• InChIKey: LVMGCGJMXGTZHM-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.360741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3484268
• LogD (pH = 7.4): -2.4567628
• Log P: -0.14592284
• 摩尔折射率: 103.4801 cm^3
• 极化性: 39.70234 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.34
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2