1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 762631
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H26N6O/c1-13-14(2)21-19(25(3)4)23-17(13)26-11-9-20(10-12-26)18(27)22-15-7-5-6-8-16(15)24-20/h5-8,24H,9-12H2,1-4H3,(H,22,27)
• InChIKey: YRYNDLLHCBQWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.18
• LOG S: -4.59
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.9741528
• LogD (pH = 7.4): 2.2999082
• Log P: 2.6337054
• 摩尔折射率: 111.5302 cm^3
• 极化性: 39.552094 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.973732
• 质子受体: 6
• 质子供体: 2