methyl (2S,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase编号: 426547
• 分子式: C29H27F3N2O6
• 平均质量: 556.5296896
• 单一同位素质量: 556.18212125
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)c2c(c1)OCO2)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H27F3N2O6/c1-37-24-11-17(12-25-26(24)40-16-39-25)14-34-15-20(13-23(34)28(36)38-2)33-27(35)22-6-4-3-5-21(22)18-7-9-19(10-8-18)29(30,31)32/h3-12,20,23H,13-16H2,1-2H3,(H,33,35)/t20-,23+/m1/s1
• InChIKey: DNUCLPFYPDXYJH-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.432233
• LogD (pH = 7.4): 4.5633945
• Log P: 4.5653515
• 摩尔折射率: 139.1704 cm^3
• 极化性: 54.160698 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 15.544513

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.5
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6