1-[2-(3-hydroxypiperidin-1-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 600131
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN1CC(O)CCC1)CC2
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H26N4O3/c24-14-4-3-9-22(12-14)13-17(25)23-10-7-19(8-11-23)18(26)20-15-5-1-2-6-16(15)21-19/h1-2,5-6,14,21,24H,3-4,7-13H2,(H,20,26)
• InChIKey: DJCHFRNGFPHXEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.86346
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4730213
• LogD (pH = 7.4): -0.8292577
• Log P: -0.46612805
• 摩尔折射率: 101.2503 cm^3
• 极化性: 37.79578 Å^3
• 极化表面积: 84.91 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: 3
• Log P: 0.68
• LOG S: -2.39
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 2