1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 642682
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: c1(=O)n(cccc1OC)CC[C@@H](c1ccccc1)O
• Canonical SMILES: COc1cccn(c1=O)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C15H17NO3/c1-19-14-8-5-10-16(15(14)18)11-9-13(17)12-6-3-2-4-7-12/h2-8,10,13,17H,9,11H2,1H3/t13-/m0/s1
• InChIKey: CGOCMRNVDMYZBJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methoxypyridin-2-one
• 别名: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.441927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.260639
• LogD (pH = 7.4): 1.2606388
• Log P: 1.260639
• 摩尔折射率: 75.1011 cm^3
• 极化性: 28.204933 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.04
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 5