1'-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 640864
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H26N4O2/c1-3-18-22-11-15-24(18)12-8-19(26)25-13-9-21(10-14-25)16-6-4-5-7-17(16)23(2)20(21)27/h4-7,11,15H,3,8-10,12-14H2,1-2H3
• InChIKey: CLZYTJSHAJXKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(2-ethylimidazol-1-yl)propanoyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35155407
• LogD (pH = 7.4): 1.1485691
• Log P: 1.345509
• 摩尔折射率: 103.6898 cm^3
• 极化性: 39.70293 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4