2-(3,5-difluorophenyl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 457602
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H28F2N2O3/c1-13-7-23(8-14(2)27-13)9-16-10-24(11-17(16)12-25)20(26)5-15-3-18(21)6-19(22)4-15/h3-4,6,13-14,16-17,25H,5,7-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
• InChIKey: ICPHHLNVQCLUFA-YALNPMBYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(3,5-difluorophenyl)acetyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0474361
• LogD (pH = 7.4): 0.6775546
• Log P: 1.205703
• 摩尔折射率: 99.1969 cm^3
• 极化性: 38.097187 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5