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

• ChemBase编号: 331765
• 分子式: C17H26F3N3O2
• 平均质量: 361.4024496
• 单一同位素质量: 361.19771175
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C17H26F3N3O2/c1-3-22(4-5-24)8-13-9-23(10-14(13)11-25)16-7-15(17(18,19)20)6-12(2)21-16/h6-7,13-14,24-25H,3-5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZADBQJNQFFXRJJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[6-methyl-4-(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): -3.45538
• LogD (pH = 7.4): -0.89290196
• Log P: 1.1882453
• 摩尔折射率: 92.1201 cm^3
• 极化性: 33.895226 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: 1.72
• LOG S: -2.3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8