(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 751051
• 分子式: C18H23F3N2O4
• 平均质量: 388.3814296
• 单一同位素质量: 388.16099189
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(F)(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)F)C(=O)O
• InChI: InChI=1S/C18H23F3N2O4/c1-4-17(16(25)26)9-13(15(24)22-10-18(19,20)21)14(23(17)2)11-5-7-12(27-3)8-6-11/h5-8,13-14H,4,9-10H2,1-3H3,(H,22,24)(H,25,26)/t13-,14-,17-/m0/s1
• InChIKey: QMRWUUKWRFLKJU-ZQIUZPCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5729975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.112412184
• LogD (pH = 7.4): -0.114944346
• Log P: -0.11245418
• 摩尔折射率: 91.5972 cm^3
• 极化性: 35.004402 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: 2.51
• LOG S: -6.25
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7