2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 460805
• 分子式: C14H21F3N4O2
• 平均质量: 334.3373496
• 单一同位素质量: 334.16166059
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C14H21F3N4O2/c1-20(4-5-22)6-10-7-21(8-11(10)9-23)13-18-3-2-12(19-13)14(15,16)17/h2-3,10-11,22-23H,4-9H2,1H3/t10-,11-/m1/s1
• InChIKey: FPWMCXYKFJGUAX-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7828524
• LogD (pH = 7.4): -1.2368926
• Log P: 0.464408
• 摩尔折射率: 80.8617 cm^3
• 极化性: 29.530697 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.15
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7