methyl (2S,4R)-4-[(phenylcarbamoyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 639170
• 分子式: C21H22F3N3O3
• 平均质量: 421.4128896
• 单一同位素质量: 421.16132624
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Nc1ccccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H22F3N3O3/c1-30-19(28)18-11-16(26-20(29)25-15-8-3-2-4-9-15)13-27(18)12-14-7-5-6-10-17(14)21(22,23)24/h2-10,16,18H,11-13H2,1H3,(H2,25,26,29)/t16-,18+/m1/s1
• InChIKey: PVXIZPXORVXRQK-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[(phenylcarbamoyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[(phenylcarbamoyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(anilinocarbonyl)amino]-1-[2-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.556173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3700109
• LogD (pH = 7.4): 3.5040805
• Log P: 3.5060883
• 摩尔折射率: 106.2654 cm^3
• 极化性: 39.628616 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 4.04
• LOG S: -4.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5