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

• ChemBase编号: 447133
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C15H21FN2O3/c1-17(2)11-7-13(15(19)20)18(9-11)8-10-4-5-14(21-3)12(16)6-10/h4-6,11,13H,7-9H2,1-3H3,(H,19,20)/t11-,13+/m1/s1
• InChIKey: NAQMENIFORDFCU-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2415435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3195841
• LogD (pH = 7.4): -1.1783646
• Log P: -1.1802759
• 摩尔折射率: 77.6959 cm^3
• 极化性: 30.109123 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5