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

• ChemBase编号: 654577
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H25N3O3/c1-29-17-8-6-16(7-9-17)22(10-11-22)21(28)26-14-12-23(13-15-26)20(27)24-18-4-2-3-5-19(18)25-23/h2-9,25H,10-15H2,1H3,(H,24,27)
• InChIKey: MFULXPUWAKCJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1788142
• LogD (pH = 7.4): 2.1788526
• Log P: 2.1788542
• 摩尔折射率: 112.7762 cm^3
• 极化性: 42.214165 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.61
• LOG S: -4.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3