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

• ChemBase编号: 427127
• 分子式: C29H29F3N2O3
• 平均质量: 510.5473696
• 单一同位素质量: 510.21302746
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1ccc(cc1)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)CC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H29F3N2O3/c1-3-19-8-10-20(11-9-19)17-34-18-23(16-26(34)28(36)37-2)33-27(35)25-7-5-4-6-24(25)21-12-14-22(15-13-21)29(30,31)32/h4-15,23,26H,3,16-18H2,1-2H3,(H,33,35)/t23-,26+/m1/s1
• InChIKey: KBEPBIFBCQJWSX-BVAGGSTKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.426067
• LogD (pH = 7.4): 6.040175
• Log P: 6.0577793
• 摩尔折射率: 136.5825 cm^3
• 极化性: 52.671627 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 6.28
• LOG S: -7.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6