(2S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 540545
• 分子式: C14H18ClFN2O2
• 平均质量: 300.7563232
• 单一同位素质量: 300.10408373
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)Cl)F)N(C)C
• InChI: InChI=1S/C14H18ClFN2O2/c1-17(2)10-6-13(14(19)20)18(8-10)7-9-3-4-12(16)11(15)5-9/h3-5,10,13H,6-8H2,1-2H3,(H,19,20)/t10-,13+/m1/s1
• InChIKey: ASXXHSNWJAOVTG-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (4R)-1-(3-chloro-4-fluorobenzyl)-4-(dimethylamino)-L-proline

理论计算性质

JChem

• Acid pKa: 1.2518295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47476214
• LogD (pH = 7.4): -0.41548476
• Log P: -0.41523895
• 摩尔折射率: 76.0375 cm^3
• 极化性: 29.509634 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4