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

• ChemBase编号: 733228
• 分子式: C21H31FN2O4
• 平均质量: 394.4802432
• 单一同位素质量: 394.2267857
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCOCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H31FN2O4/c1-23(8-9-25)12-16-13-24(14-17(16)15-26)20(27)21(6-10-28-11-7-21)18-2-4-19(22)5-3-18/h2-5,16-17,25-26H,6-15H2,1H3/t16-,17-/m1/s1
• InChIKey: NBGMQFNYPRGKAX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1648252
• LogD (pH = 7.4): -1.5701532
• Log P: 0.03473367
• 摩尔折射率: 105.9855 cm^3
• 极化性: 40.85761 Å^3
• 极化表面积: 73.24 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: 0.32
• LOG S: -3.66
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7