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

• ChemBase编号: 469969
• 分子式: C15H21ClF3N3O2
• 平均质量: 367.7943496
• 单一同位素质量: 367.12743927
• SMILES: N1(c2c(C(F)(F)F)cc(cn2)Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncc(cc1C(F)(F)F)Cl)C
• InChI: InChI=1S/C15H21ClF3N3O2/c1-21(2-3-23)6-10-7-22(8-11(10)9-24)14-13(15(17,18)19)4-12(16)5-20-14/h4-5,10-11,23-24H,2-3,6-9H2,1H3/t10-,11-/m1/s1
• InChIKey: MPEUFGRJJPULOI-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(hydroxymethyl)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): -1.94659
• LogD (pH = 7.4): -0.39726827
• Log P: 1.3041118
• 摩尔折射率: 87.5848 cm^3
• 极化性: 32.310257 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: 2.28
• LOG S: -2.82
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7