methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 769655
• 分子式: C16H22ClFN2O3
• 平均质量: 344.8088832
• 单一同位素质量: 344.13029847
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1c(c(ccc1Cl)OC)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(Cl)ccc(c1F)OC)N(C)C
• InChI: InChI=1S/C16H22ClFN2O3/c1-19(2)10-7-13(16(21)23-4)20(8-10)9-11-12(17)5-6-14(22-3)15(11)18/h5-6,10,13H,7-9H2,1-4H3/t10-,13+/m1/s1
• InChIKey: GWKAPWYOYCWBNA-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-(6-chloro-2-fluoro-3-methoxybenzyl)-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77775055
• LogD (pH = 7.4): 0.89938354
• Log P: 2.306398
• 摩尔折射率: 87.2698 cm^3
• 极化性: 34.10471 Å^3
• 极化表面积: 42.01 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6