(3R,4R)-4-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3,4-diol

• ChemBase编号: 546924
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]([C@@](CC1)(O)CC)O)N1CCCC1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc(nc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C16H23F3N4O2/c1-2-15(25)5-8-23(10-12(15)24)13-9-11(16(17,18)19)20-14(21-13)22-6-3-4-7-22/h9,12,24-25H,2-8,10H2,1H3/t12-,15-/m1/s1
• InChIKey: ACOBJUGJNAHJSV-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383321
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6254818
• LogD (pH = 7.4): 2.6392481
• Log P: 2.639427
• 摩尔折射率: 88.9653 cm^3
• 极化性: 32.097916 Å^3
• 极化表面积: 72.72 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: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.77
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4