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

• ChemBase编号: 838916
• 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)NCc1ccc(C(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(cc1)C(F)(F)F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30F3N3O3/c1-16(2)31-14-20(30-13-18-3-6-19(7-4-18)25(26,27)28)12-21(31)24(32)29-10-9-17-5-8-22-23(11-17)34-15-33-22/h3-8,11,16,20-21,30H,9-10,12-15H2,1-2H3,(H,29,32)/t20-,21-/m0/s1
• InChIKey: SDIYKSZVAROOTE-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.215482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5576225
• LogD (pH = 7.4): 2.1473062
• Log P: 3.8927133
• 摩尔折射率: 122.7161 cm^3
• 极化性: 47.174377 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: -4.05
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7