1-{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: 665291
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CN2CCC3(C(=O)Nc4c(N3)cccc4)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O3/c1-14-11-24(12-15(2)27-14)18(25)13-23-9-7-20(8-10-23)19(26)21-16-5-3-4-6-17(16)22-20/h3-6,14-15,22H,7-13H2,1-2H3,(H,21,26)/t14-,15+
• InChIKey: JRGRAMPNNHHIIK-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{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: 12.867967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.351024
• LogD (pH = 7.4): 0.15161574
• Log P: 0.37305903
• 摩尔折射率: 105.6589 cm^3
• 极化性: 39.703667 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: 1.89
• LOG S: -3.53
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2