2-({[(3R,4R)-4-(hydroxymethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 560788
• 分子式: C15H22F3N3O2
• 平均质量: 333.3492896
• 单一同位素质量: 333.16641162
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C15H22F3N3O2/c1-20(4-5-22)7-11-8-21(9-12(11)10-23)14-3-2-13(6-19-14)15(16,17)18/h2-3,6,11-12,22-23H,4-5,7-10H2,1H3/t11-,12-/m1/s1
• InChIKey: GRMRZJAKYHRCNO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.737697
• LogD (pH = 7.4): -1.0043284
• Log P: 0.7000671
• 摩尔折射率: 82.78 cm^3
• 极化性: 30.335308 Å^3
• 极化表面积: 59.83 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.53
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7