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

• ChemBase编号: 443879
• 分子式: C17H24F2N2O3
• 平均质量: 342.3808664
• 单一同位素质量: 342.17549908
• SMILES: N1(C(=O)c2c(c(F)ccc2)F)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1F)F)CC
• InChI: InChI=1S/C17H24F2N2O3/c1-2-20(6-7-22)8-12-9-21(10-13(12)11-23)17(24)14-4-3-5-15(18)16(14)19/h3-5,12-13,22-23H,2,6-11H2,1H3/t12-,13-/m1/s1
• InChIKey: LJOCFGCPTFZGGK-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.038908
• LogD (pH = 7.4): -1.5942954
• Log P: 0.27759394
• 摩尔折射率: 88.2743 cm^3
• 极化性: 33.05559 Å^3
• 极化表面积: 64.01 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: -0.67
• LOG S: -2.43
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7