(3R,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 673251
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: n1c(cc(o1)CN1C[C@H]([C@@](CC1)(O)CC)O)C1CCCCC1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C17H28N2O3/c1-2-17(21)8-9-19(12-16(17)20)11-14-10-15(18-22-14)13-6-4-3-5-7-13/h10,13,16,20-21H,2-9,11-12H2,1H3/t16-,17-/m1/s1
• InChIKey: MLHHGOOPZCVRAZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[(3-cyclohexylisoxazol-5-yl)methyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.053357184
• LogD (pH = 7.4): 1.6102825
• Log P: 1.8749255
• 摩尔折射率: 85.6975 cm^3
• 极化性: 33.3291 Å^3
• 极化表面积: 69.73 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: 1.83
• LOG S: -2.0
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4