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

• ChemBase编号: 720842
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)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)Cc1ccc(cc1C)F
• InChI: InChI=1S/C21H31FN2O3/c1-14-6-20(22)5-4-17(14)7-21(26)24-11-18(19(12-24)13-25)10-23-8-15(2)27-16(3)9-23/h4-6,15-16,18-19,25H,7-13H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: BSNBXRRINJOXOH-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-fluoro-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-fluoro-2-methylphenyl)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-fluoro-2-methylphenyl)acetyl]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): -0.6767167
• LogD (pH = 7.4): 1.048274
• Log P: 1.5764225
• 摩尔折射率: 104.0217 cm^3
• 极化性: 40.1353 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: 1.5
• LOG S: -3.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5