4'-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 495754
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1n(C2CC2)cnc1
• Canonical SMILES: O=C1N(Cc2cncn2C2CC2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C19H23N5O/c25-18-19(7-9-20-10-8-19)22-16-3-1-2-4-17(16)23(18)12-15-11-21-13-24(15)14-5-6-14/h1-4,11,13-14,20,22H,5-10,12H2
• InChIKey: PJTGFYJKBYTFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(3-cyclopropylimidazol-4-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.877918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.334585
• LogD (pH = 7.4): -2.0048888
• Log P: 0.33627957
• 摩尔折射率: 97.4206 cm^3
• 极化性: 36.744682 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 0.73
• LOG S: -2.28
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3