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

• ChemBase编号: 763779
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C17H24F2N2O2/c1-3-20(2)8-13-9-21(10-14(13)11-22)17(23)6-12-4-15(18)7-16(19)5-12/h4-5,7,13-14,22H,3,6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: UDPLMOFUGJKRIA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(3,5-difluorophenyl)acetyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4318748
• LogD (pH = 7.4): -1.1306679
• Log P: 0.9478613
• 摩尔折射率: 86.0334 cm^3
• 极化性: 32.58842 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6