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

• ChemBase编号: 680834
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H25N5O/c27-19-21(25-18-8-4-3-7-17(18)23-19)10-13-26(14-11-21)20-22-12-9-16(24-20)15-5-1-2-6-15/h3-4,7-9,12,15,25H,1-2,5-6,10-11,13-14H2,(H,23,27)
• InChIKey: RZXOSGJQELVLDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0775244
• LogD (pH = 7.4): 3.0865977
• Log P: 3.0867162
• 摩尔折射率: 108.3481 cm^3
• 极化性: 39.601917 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: 3
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.28
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2