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

• ChemBase编号: 605990
• 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(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H27N5O/c1-2-3-8-18-21-13-15(22-18)14-25-11-9-20(10-12-25)19(26)23-16-6-4-5-7-17(16)24-20/h4-7,13,24H,2-3,8-12,14H2,1H3,(H,21,22)(H,23,26)
• InChIKey: CAEKLDJWTGHCMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8015785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34233466
• LogD (pH = 7.4): 1.7824353
• Log P: 2.0402296
• 摩尔折射率: 105.3614 cm^3
• 极化性: 39.31842 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5