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

• ChemBase编号: 353489
• 分子式: C28H27F3N2O4
• 平均质量: 512.5201896
• 单一同位素质量: 512.19229201
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H27F3N2O4/c1-36-25-10-6-3-7-19(25)16-33-17-21(15-24(33)27(35)37-2)32-26(34)23-9-5-4-8-22(23)18-11-13-20(14-12-18)28(29,30)31/h3-14,21,24H,15-17H2,1-2H3,(H,32,34)/t21-,24+/m1/s1
• InChIKey: JUHNEQYRLIQWIN-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-methoxybenzyl)-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

理论计算性质

Provided by Chembridge

• LOG S: -7.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 5.17

JChem

• 摩尔折射率: 133.4035 cm^3
• 极化性: 51.616196 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 15.544513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.627245
• LogD (pH = 7.4): 4.936333
• Log P: 4.9421177