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

• ChemBase编号: 691327
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H25N3O3/c1-2-15(20)7-8-18(9-12(15)19)10-13-16-14(21-17-13)11-5-3-4-6-11/h11-12,19-20H,2-10H2,1H3/t12-,15-/m1/s1
• InChIKey: SIZDNUZJYJVEGE-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8907044
• LogD (pH = 7.4): 1.2380495
• Log P: 1.244889
• 摩尔折射率: 79.753 cm^3
• 极化性: 30.647459 Å^3
• 极化表面积: 82.62 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.47
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4