4-tert-butyl-6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 670582
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C15H23N3O4/c1-14(2,3)10-7-9(16-13(21)17-10)12(20)18-6-5-15(4,22)11(19)8-18/h7,11,19,22H,5-6,8H2,1-4H3,(H,16,17,21)/t11-,15+/m0/s1
• InChIKey: GFMJPUZAMBVKKR-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.558301
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.41475508
• LogD (pH = 7.4): -0.44015437
• Log P: -0.41441733
• 摩尔折射率: 81.6382 cm^3
• 极化性: 31.11798 Å^3
• 极化表面积: 102.23 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: 5
• 质子供体: 3
• Log P: -1.73
• LOG S: -1.29
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 2