2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 351625
• 分子式: C16H24F3N3O2
• 平均质量: 347.3758696
• 单一同位素质量: 347.18206168
• SMILES: N1(c2nc(C(F)(F)F)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cccc(n1)C(F)(F)F)CC
• InChI: InChI=1S/C16H24F3N3O2/c1-2-21(6-7-23)8-12-9-22(10-13(12)11-24)15-5-3-4-14(20-15)16(17,18)19/h3-5,12-13,23-24H,2,6-11H2,1H3/t12-,13-/m1/s1
• InChIKey: KGDVIJKWWUYQGJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.19546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9067245
• LogD (pH = 7.4): -0.52544147
• Log P: 1.4427254
• 摩尔折射率: 87.1566 cm^3
• 极化性: 32.152874 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.14
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8