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

• ChemBase编号: 433212
• 分子式: C17H24F2N2O3
• 平均质量: 342.3808664
• 单一同位素质量: 342.17549908
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H24F2N2O3/c1-20(4-5-22)8-13-9-21(10-14(13)11-23)17(24)7-12-2-3-15(18)16(19)6-12/h2-3,6,13-14,22-23H,4-5,7-11H2,1H3/t13-,14-/m1/s1
• InChIKey: RKJXPCFHKBCARZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(3,4-difluorophenyl)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): -3.298607
• LogD (pH = 7.4): -1.7039356
• Log P: -0.099048644
• 摩尔折射率: 87.5771 cm^3
• 极化性: 33.25699 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: 0.02
• LOG S: -3.02
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7