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

• ChemBase编号: 830295
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC[C@@H](c1ccccc1)O)CC2
• Canonical SMILES: O[C@H](c1ccccc1)CCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N3O2/c25-19(16-6-2-1-3-7-16)10-13-24-14-11-21(12-15-24)20(26)22-17-8-4-5-9-18(17)23-21/h1-9,19,23,25H,10-15H2,(H,22,26)/t19-/m0/s1
• InChIKey: GABPAOYDAQGDQQ-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9592905
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2250115
• LogD (pH = 7.4): 0.4829248
• Log P: 1.7941145
• 摩尔折射率: 105.4871 cm^3
• 极化性: 39.518974 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 2.06
• LOG S: -3.52
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4