4-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 648981
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(CC(C)C)[nH]c(=O)n1)C
• InChI: InChI=1S/C19H31N3O3/c1-12(2)8-14-11-22(7-6-19(14,5)25)17(23)16-10-15(9-13(3)4)20-18(24)21-16/h10,12-14,25H,6-9,11H2,1-5H3,(H,20,21,24)/t14-,19+/m0/s1
• InChIKey: UCJYOUILZDQUKU-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.627789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9199426
• LogD (pH = 7.4): 1.9177017
• Log P: 1.9199715
• 摩尔折射率: 98.988 cm^3
• 极化性: 37.801178 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.79
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5