1-[4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 774598
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(CCn1c(ncc1)C)C
• Canonical SMILES: CC(N1CCC2(CC1)Nc1ccccc1NC2=O)CCn1ccnc1C
• InChI: InChI=1S/C20H27N5O/c1-15(7-11-25-14-10-21-16(25)2)24-12-8-20(9-13-24)19(26)22-17-5-3-4-6-18(17)23-20/h3-6,10,14-15,23H,7-9,11-13H2,1-2H3,(H,22,26)
• InChIKey: IKMYOCZNHHFNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)butan-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[1-methyl-3-(2-methyl-1H-imidazol-1-yl)propyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9908936
• LogD (pH = 7.4): -0.84853035
• Log P: 1.146543
• 摩尔折射率: 105.712 cm^3
• 极化性: 39.240986 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.34
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4