(3S,4S)-4-methyl-1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidine-3,4-diol

• ChemBase编号: 647773
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)c(onc1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C16H18N2O4/c1-16(21)7-8-18(10-13(16)19)15(20)12-9-17-22-14(12)11-5-3-2-4-6-11/h2-6,9,13,19,21H,7-8,10H2,1H3/t13-,16-/m0/s1
• InChIKey: XCNRKGULJLENBI-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11135143
• LogD (pH = 7.4): 0.11135133
• Log P: 0.111351706
• 摩尔折射率: 80.8451 cm^3
• 极化性: 31.679535 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -0.71
• LOG S: -2.11
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2