(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(propan-2-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 502610
• 分子式: C25H30F3N3O3
• 平均质量: 477.5192096
• 单一同位素质量: 477.2239265
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c(C(F)(F)F)cccc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1ccccc1C(F)(F)F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30F3N3O3/c1-16(2)31-14-19(30-13-18-5-3-4-6-20(18)25(26,27)28)12-21(31)24(32)29-10-9-17-7-8-22-23(11-17)34-15-33-22/h3-8,11,16,19,21,30H,9-10,12-15H2,1-2H3,(H,29,32)/t19-,21+/m1/s1
• InChIKey: DAUPVDYSTWTXNK-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(propan-2-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.916729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61218166
• LogD (pH = 7.4): 2.231503
• Log P: 3.8927133
• 摩尔折射率: 122.7161 cm^3
• 极化性: 47.17439 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.46
• LOG S: -3.76
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7