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

• ChemBase编号: 381565
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)CCn1c(ncc1)CC)CCC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H24N4O2/c1-2-17-21-10-13-23(17)12-8-18(25)24-11-5-9-20(14-24)15-6-3-4-7-16(15)22-19(20)26/h3-4,6-7,10,13H,2,5,8-9,11-12,14H2,1H3,(H,22,26)
• InChIKey: ACWSDOVBMJQGKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6433954
• LogD (pH = 7.4): 1.4404098
• Log P: 1.6373504
• 摩尔折射率: 100.4199 cm^3
• 极化性: 37.8642 Å^3
• 极化表面积: 67.23 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: 1.91
• LOG S: -3.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4