1-[(2S)-2-hydroxy-2-phenylacetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 491297
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: O=C([C@H](c1ccccc1)O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H21N3O3/c24-17(14-6-2-1-3-7-14)18(25)23-12-10-20(11-13-23)19(26)21-15-8-4-5-9-16(15)22-20/h1-9,17,22,24H,10-13H2,(H,21,26)/t17-/m0/s1
• InChIKey: LSAZYAUJNXCEKD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-hydroxy-2-phenylacetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2S)-2-hydroxy-2-phenylacetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2S)-2-hydroxy-2-phenylacetyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.337468
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9860516
• LogD (pH = 7.4): 0.98608685
• Log P: 0.9860923
• 摩尔折射率: 100.3779 cm^3
• 极化性: 37.362785 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2