1'-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 588029
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1n(cnc1)CC(C)C)CCC2
• Canonical SMILES: CC(Cn1cncc1CN1CCCC2(C1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C20H26N4O/c1-15(2)11-24-14-21-10-16(24)12-23-9-5-8-20(13-23)17-6-3-4-7-18(17)22-19(20)25/h3-4,6-7,10,14-15H,5,8-9,11-13H2,1-2H3,(H,22,25)
• InChIKey: FVWCATHFIVTEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(1-isobutyl-1H-imidazol-5-yl)methyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09088126
• LogD (pH = 7.4): 2.089616
• Log P: 2.5640454
• 摩尔折射率: 101.1171 cm^3
• 极化性: 38.172543 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.42
• LOG S: -3.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4