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

• ChemBase编号: 675666
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCCn1c(ncc1)C)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCCn1ccnc1C
• InChI: InChI=1S/C21H26N4O2/c1-16-22-11-14-24(16)12-5-9-19(26)25-13-6-10-21(15-25)17-7-3-4-8-18(17)23(2)20(21)27/h3-4,7-8,11,14H,5-6,9-10,12-13,15H2,1-2H3
• InChIKey: MHYFOAGDXXTUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[4-(2-methylimidazol-1-yl)butanoyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]spiro[indole-3,3'-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): 0.07663216
• LogD (pH = 7.4): 0.84447503
• Log P: 1.0895419
• 摩尔折射率: 103.6639 cm^3
• 极化性: 39.703228 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: 1.71
• LOG S: -3.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4