methyl (2R,4S)-4-hydroxy-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 691784
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)c(noc1C)c1ccccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C18H20N2O5/c1-11-15(16(19-25-11)12-6-4-3-5-7-12)17(22)20-9-8-13(21)10-14(20)18(23)24-2/h3-7,13-14,21H,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SPSADVFFHLWLCT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0223129
• LogD (pH = 7.4): 1.0223138
• Log P: 1.022314
• 摩尔折射率: 90.609 cm^3
• 极化性: 35.443348 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.4
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4