1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 695353
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1nc(cc(n1)C)C)CC2
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H23N5O/c1-13-11-14(2)21-17(20-13)12-24-9-7-19(8-10-24)18(25)22-15-5-3-4-6-16(15)23-19/h3-6,11,23H,7-10,12H2,1-2H3,(H,22,25)
• InChIKey: TUBXTRQSECSDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55905706
• LogD (pH = 7.4): 1.2857323
• Log P: 1.31042
• 摩尔折射率: 100.0172 cm^3
• 极化性: 36.95474 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.45
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2