3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one

• ChemBase编号: 862641
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1onc(c1)O
• InChI: InChI=1S/C13H20N2O4/c1-9-8-15(6-5-13(9,2)18)12(17)4-3-10-7-11(16)14-19-10/h7,9,18H,3-6,8H2,1-2H3,(H,14,16)/t9-,13+/m1/s1
• InChIKey: LVHJWXXONZERFL-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4S*)-1-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.068189844
• LogD (pH = 7.4): -1.142332
• Log P: 0.19346339
• 摩尔折射率: 70.129 cm^3
• 极化性: 26.518974 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.54
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3