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

• ChemBase编号: 816471
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O3/c1-21(8-9-23)10-14-11-22(12-15(14)13-24)18(25)19(6-7-19)16-2-4-17(20)5-3-16/h2-5,14-15,23-24H,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: KHVKAVKAZXSQHN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-{[1-(4-fluorophenyl)cyclopropyl]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: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8060346
• LogD (pH = 7.4): -1.2113628
• Log P: 0.3935241
• 摩尔折射率: 94.634 cm^3
• 极化性: 36.468014 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: 0.33
• LOG S: -3.35
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7