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

• ChemBase编号: 610455
• 分子式: C29H29F3N2O4
• 平均质量: 526.5467696
• 单一同位素质量: 526.20794208
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C)OC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H29F3N2O4/c1-18-14-19(8-13-26(18)37-2)16-34-17-22(15-25(34)28(36)38-3)33-27(35)24-7-5-4-6-23(24)20-9-11-21(12-10-20)29(30,31)32/h4-14,22,25H,15-17H2,1-3H3,(H,33,35)/t22-,25+/m1/s1
• InChIKey: MHKYLJCARVBZFO-RDGATRHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9863224
• LogD (pH = 7.4): 5.445022
• Log P: 5.455539
• 摩尔折射率: 138.4447 cm^3
• 极化性: 53.375683 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.67
• LOG S: -7.51
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6