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

• ChemBase编号: 712875
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(C1C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H27N3O2/c1-18(2)15(19(18,3)4)16(24)23-11-9-20(10-12-23)17(25)21-13-7-5-6-8-14(13)22-20/h5-8,15,22H,9-12H2,1-4H3,(H,21,25)
• InChIKey: VDYQTUVXWACIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2,2,3,3-tetramethylcyclopropyl)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: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8208086
• LogD (pH = 7.4): 1.8208381
• Log P: 1.8208396
• 摩尔折射率: 99.7644 cm^3
• 极化性: 37.469807 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1