1-[2-(3-chlorophenyl)-2-hydroxyacetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 478495
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(c1cc(Cl)ccc1)O)CC2
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)O
• InChI: InChI=1S/C20H20ClN3O3/c21-14-5-3-4-13(12-14)17(25)18(26)24-10-8-20(9-11-24)19(27)22-15-6-1-2-7-16(15)23-20/h1-7,12,17,23,25H,8-11H2,(H,22,27)
• InChIKey: IFORTLLIHXHVDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.27224
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5900964
• LogD (pH = 7.4): 1.5901307
• Log P: 1.590137
• 摩尔折射率: 105.1827 cm^3
• 极化性: 39.2549 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: 2.4
• LOG S: -4.06
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2