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

• ChemBase编号: 485401
• 分子式: C17H24F2N2O4
• 平均质量: 358.3802664
• 单一同位素质量: 358.1704137
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)OC(F)F)C
• InChI: InChI=1S/C17H24F2N2O4/c1-20(5-6-22)8-13-9-21(10-14(13)11-23)16(24)12-3-2-4-15(7-12)25-17(18)19/h2-4,7,13-14,17,22-23H,5-6,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: VMKHRPLZCYECDZ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7950857
• LogD (pH = 7.4): -1.2004104
• Log P: 0.40446907
• 摩尔折射率: 89.565 cm^3
• 极化性: 33.853783 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.91
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8