methyl (2S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 388832
• 分子式: C16H20F2N2O3
• 平均质量: 326.3384064
• 单一同位素质量: 326.14419895
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)Cc1c(c(F)ccc1)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1cccc(c1F)F)N(C)C
• InChI: InChI=1S/C16H20F2N2O3/c1-19(2)11-8-13(16(22)23-3)20(9-11)14(21)7-10-5-4-6-12(17)15(10)18/h4-6,11,13H,7-9H2,1-3H3/t11-,13+/m1/s1
• InChIKey: MJDUBAMXOYNLCC-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(2,3-difluorophenyl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2489223
• LogD (pH = 7.4): 0.5243504
• Log P: 1.3394876
• 摩尔折射率: 80.5987 cm^3
• 极化性: 30.965096 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.73
• LOG S: -3.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5