(3R,4R)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 820416
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C15H22N4O3/c1-10-3-4-12(18(10)2)15-17-16-14(22-15)8-19-6-5-11(9-20)13(21)7-19/h3-4,11,13,20-21H,5-9H2,1-2H3/t11-,13+/m1/s1
• InChIKey: GKQORPNMYVZRIL-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: 0.51

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.45103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2742546
• LogD (pH = 7.4): -0.96278924
• Log P: -0.8375449
• 摩尔折射率: 94.4426 cm^3
• 极化性: 31.901482 Å^3
• 极化表面积: 87.55 Å^2