1'-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 762798
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(=O)[nH]c(nc1)C(C)C)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1cnc([nH]c1=O)C(C)C)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12(2)16-21-10-13(17(25)23-16)18(26)24-9-5-8-20(11-24)14-6-3-4-7-15(14)22-19(20)27/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,22,27)(H,21,23,25)
• InChIKey: CPMKZPUIWMLWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-isopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.952257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3418459
• LogD (pH = 7.4): 1.3313605
• Log P: 1.3419832
• 摩尔折射率: 101.2842 cm^3
• 极化性: 38.045227 Å^3
• 极化表面积: 90.87 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: 0.91
• LOG S: -2.65
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2