1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 370978
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H25N5O2/c1-2-17-21-10-14-24(17)11-7-18(26)25-12-8-20(9-13-25)19(27)22-15-5-3-4-6-16(15)23-20/h3-6,10,14,23H,2,7-9,11-13H2,1H3,(H,22,27)
• InChIKey: KJVRDSOQFIVTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[3-(2-ethylimidazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28669286
• LogD (pH = 7.4): 0.51036346
• Log P: 0.70730513
• 摩尔折射率: 105.4352 cm^3
• 极化性: 39.01643 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4