(4S)-1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 543026
• 分子式: C13H20N2O5
• 平均质量: 284.3083
• 单一同位素质量: 284.13722175
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cc(no1)O
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1onc(c1)O
• InChI: InChI=1S/C13H20N2O5/c1-12(2)7-15(5-4-13(12,18)8-19-3)11(17)9-6-10(16)14-20-9/h6,18H,4-5,7-8H2,1-3H3,(H,14,16)/t13-/m1/s1
• InChIKey: MMHGANWWUYFCLS-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[(3-hydroxy-5-isoxazolyl)carbonyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 5.4656677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.299882
• LogD (pH = 7.4): -1.624515
• Log P: 0.013204914
• 摩尔折射率: 71.9604 cm^3
• 极化性: 27.073193 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -1.88
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3