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

• ChemBase编号: 840189
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C16H19N5O/c22-15-16(20-14-4-2-1-3-13(14)19-15)5-7-21(8-6-16)10-12-9-17-11-18-12/h1-4,9,11,20H,5-8,10H2,(H,17,18)(H,19,22)
• InChIKey: GZZARVXWGNHROA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.638948
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2362181
• LogD (pH = 7.4): 0.108974144
• Log P: 0.32749158
• 摩尔折射率: 87.0918 cm^3
• 极化性: 32.032833 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.68
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2