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

• ChemBase编号: 822028
• 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)Cc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H23N5O/c1-13-11-14(2)22-17(21-13)12-24-16-6-4-3-5-15(16)23-19(18(24)25)7-9-20-10-8-19/h3-6,11,20,23H,7-10,12H2,1-2H3
• InChIKey: OCWIVGSJVCCVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(4,6-dimethylpyrimidin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(4,6-dimethylpyrimidin-2-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(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: 12.867731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5740664
• LogD (pH = 7.4): -1.580752
• Log P: 0.74314445
• 摩尔折射率: 97.8384 cm^3
• 极化性: 36.95338 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: 1.88
• LOG S: -3.27
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2