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

• ChemBase编号: 774831
• 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)NCc1cc(C(F)(F)F)ccc1)C(C)C
• Canonical SMILES: CC(N1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H30F3N3O3/c1-16(2)31-14-20(30-13-18-4-3-5-19(10-18)25(26,27)28)12-21(31)24(32)29-9-8-17-6-7-22-23(11-17)34-15-33-22/h3-7,10-11,16,20-21,30H,8-9,12-15H2,1-2H3,(H,29,32)/t20-,21+/m1/s1
• InChIKey: RPIDMHWKNMDMDU-RTWAWAEBSA-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-({[3-(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-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.396968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57942986
• LogD (pH = 7.4): 2.1838794
• Log P: 3.8927133
• 摩尔折射率: 122.7161 cm^3
• 极化性: 47.17438 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: -4.21
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7