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

• ChemBase编号: 549101
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(CC(C)C)O)CC2
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)O)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)11-15(22)16(23)21-9-7-18(8-10-21)17(24)19-13-5-3-4-6-14(13)20-18/h3-6,12,15,20,22H,7-11H2,1-2H3,(H,19,24)
• InChIKey: OMTBEWAEYHIRPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.757575
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8725095
• LogD (pH = 7.4): 0.8725351
• Log P: 0.8725373
• 摩尔折射率: 94.1875 cm^3
• 极化性: 35.15132 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.04
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3