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

• ChemBase编号: 589197
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: N1(C(=O)Cc2cc(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)Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H25FN2O3/c1-19(5-6-21)9-14-10-20(11-15(14)12-22)17(23)8-13-3-2-4-16(18)7-13/h2-4,7,14-15,21-22H,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: RSRBJNCWFWDLBI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(3-fluorophenyl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.441309
• LogD (pH = 7.4): -1.8466376
• Log P: -0.24175058
• 摩尔折射率: 87.3607 cm^3
• 极化性: 33.519344 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: 0.06
• LOG S: -2.93
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7