2-({[(3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 373178
• 分子式: C16H23F2N3O3
• 平均质量: 343.3689264
• 单一同位素质量: 343.17074805
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ncc(cc1F)F)CC
• InChI: InChI=1S/C16H23F2N3O3/c1-2-20(3-4-22)7-11-8-21(9-12(11)10-23)16(24)15-14(18)5-13(17)6-19-15/h5-6,11-12,22-23H,2-4,7-10H2,1H3/t11-,12-/m1/s1
• InChIKey: IRAIBHNZOWUBTF-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.87073
• LogD (pH = 7.4): -2.4261172
• Log P: -0.5542282
• 摩尔折射率: 85.7454 cm^3
• 极化性: 32.2285 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.75
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7