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

• ChemBase编号: 485816
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)Cn1c(ncc1)CC)CCC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H24N4O2/c1-3-17-21-10-12-23(17)13-18(25)24-11-6-9-20(14-24)15-7-4-5-8-16(15)22(2)19(20)26/h4-5,7-8,10,12H,3,6,9,11,13-14H2,1-2H3
• InChIKey: CBCDCJDTMKWYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(2-ethylimidazol-1-yl)acetyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-ethyl-1H-imidazol-1-yl)acetyl]-1-methylspiro[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): 0.28195748
• LogD (pH = 7.4): 1.0891448
• Log P: 1.2644038
• 摩尔折射率: 98.8364 cm^3
• 极化性: 37.862858 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.36
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3