4-tert-butyl-6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 584917
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N2CC(C(O)(C)C)CC2)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: O=c1[nH]c(cc(n1)C(C)(C)C)C(=O)N1CCC(C1)C(O)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-15(2,3)12-8-11(17-14(21)18-12)13(20)19-7-6-10(9-19)16(4,5)22/h8,10,22H,6-7,9H2,1-5H3,(H,17,18,21)
• InChIKey: MOGFPOBSRPMVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[3-(1-hydroxy-1-methylethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.558722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74970365
• LogD (pH = 7.4): 0.7243281
• Log P: 0.7500412
• 摩尔折射率: 85.0781 cm^3
• 极化性: 32.292667 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.73
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3