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

• ChemBase编号: 668702
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(c1nc(cc(n1)C)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1c2ccccc2NC2(C1=O)CCN(CC2)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C22H29N5O/c1-15(2)14-27-19-8-6-5-7-18(19)25-22(20(27)28)9-11-26(12-10-22)21-23-16(3)13-17(4)24-21/h5-8,13,15,25H,9-12,14H2,1-4H3
• InChIKey: YCGRZRZNYLOGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5401917
• LogD (pH = 7.4): 2.6558237
• Log P: 2.657522
• 摩尔折射率: 113.1985 cm^3
• 极化性: 42.092957 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.63
• LOG S: -5.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7