2-(3,5-dichlorophenyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrimidin-4-ol

• ChemBase编号: 551786
• 分子式: C17H17Cl2N3O3
• 平均质量: 382.24118
• 单一同位素质量: 381.06469678
• SMILES: N1(C(=O)c2c(nc(nc2)c2cc(cc(c2)Cl)Cl)O)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cnc(nc1O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C17H17Cl2N3O3/c1-9-7-22(8-10(2)25-9)17(24)14-6-20-15(21-16(14)23)11-3-12(18)5-13(19)4-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,21,23)/t9-,10+
• InChIKey: KARTYSNCUNEXST-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dichlorophenyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(3,5-dichlorophenyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrimidin-4-ol
• 别名: 2-(3,5-dichlorophenyl)-5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.769217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3006034
• LogD (pH = 7.4): 4.3004265
• Log P: 4.3006067
• 摩尔折射率: 106.8213 cm^3
• 极化性: 37.09929 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.58
• LOG S: -4.19
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2