(2S,4S,5R)-4-[(2,2-difluoroethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 357737
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(F)F)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCC(F)F)C(=O)O
• InChI: InChI=1S/C18H24F2N2O4/c1-4-18(17(24)25)9-13(16(23)21-10-14(19)20)15(22(18)2)11-5-7-12(26-3)8-6-11/h5-8,13-15H,4,9-10H2,1-3H3,(H,21,23)(H,24,25)/t13-,15-,18-/m0/s1
• InChIKey: MURGPMZWYRUSKE-YEWWUXTCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(2,2-difluoroethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[(2,2-difluoroethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[(2,2-difluoroethyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6406854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60111
• LogD (pH = 7.4): -0.6018414
• Log P: -0.6010974
• 摩尔折射率: 90.7075 cm^3
• 极化性: 35.167206 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -5.46
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7