(3R,4R)-4-ethyl-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-3,4-diol

• ChemBase编号: 491909
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(c2c(N3CCCC3)nccn2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nccnc1N1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-2-15(21)5-10-19(11-12(15)20)14-13(16-6-7-17-14)18-8-3-4-9-18/h6-7,12,20-21H,2-5,8-11H2,1H3/t12-,15-/m1/s1
• InChIKey: ORBUEKUMASHUGH-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(3-pyrrolidin-1-ylpyrazin-2-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383231
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7790446
• LogD (pH = 7.4): 0.7795582
• Log P: 0.77956516
• 摩尔折射率: 82.753 cm^3
• 极化性: 30.876747 Å^3
• 极化表面积: 72.72 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.1
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3