1-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 845388
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-10-8-17(6-5-15(10,4)21)13(19)9-18-12(3)7-11(2)16-14(18)20/h7,10,21H,5-6,8-9H2,1-4H3/t10-,15+/m1/s1
• InChIKey: ZMRNWTOQEZUHPR-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.703075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7682301
• LogD (pH = 7.4): -0.76822996
• Log P: -0.7682299
• 摩尔折射率: 80.7502 cm^3
• 极化性: 30.458698 Å^3
• 极化表面积: 73.21 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: 1
• Log P: -0.08
• LOG S: -2.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2