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

• ChemBase编号: 639746
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(ccn1)C(C)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)24-12-9-20-17(24)13-23-10-7-19(8-11-23)18(25)21-15-5-3-4-6-16(15)22-19/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3,(H,21,25)
• InChIKey: ALUPINMNPVBOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(1-isopropylimidazol-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1057198
• LogD (pH = 7.4): 1.169478
• Log P: 1.3162452
• 摩尔折射率: 101.0051 cm^3
• 极化性: 37.47423 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: 1.98
• LOG S: -3.37
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3