methyl (2S,4R)-1-[(3-methylphenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 493419
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1)Cc1cc(ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c1-14-4-3-5-15(10-14)12-27-13-18(11-19(27)21(29)30-2)26-20(28)16-6-8-17(9-7-16)22(23,24)25/h3-10,18-19H,11-13H2,1-2H3,(H,26,28)/t18-,19+/m1/s1
• InChIKey: GWHABBNFNPSPPU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-methylphenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-methylphenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3-methylbenzyl)-4-{[4-(trifluoromethyl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.827651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.346024
• LogD (pH = 7.4): 3.9489827
• Log P: 3.9659853
• 摩尔折射率: 106.8453 cm^3
• 极化性: 40.023743 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5