3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one

• ChemBase编号: 460582
• 分子式: C13H19ClN2O4
• 平均质量: 302.75396
• 单一同位素质量: 302.10333478
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H19ClN2O4/c1-2-13(19)5-6-16(8-10(13)17)12(18)4-3-9-7-11(14)15-20-9/h7,10,17,19H,2-6,8H2,1H3/t10-,13-/m1/s1
• InChIKey: YKKKJDGAEGBNGI-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07969706
• LogD (pH = 7.4): 0.07969672
• Log P: 0.07969718
• 摩尔折射率: 74.9054 cm^3
• 极化性: 28.560303 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.93
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4