(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 398078
• 分子式: C24H27F3N6O2
• 平均质量: 488.5053896
• 单一同位素质量: 488.21475879
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1cc(C(F)(F)F)ccc1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1cnnn1
• InChI: InChI=1S/C24H27F3N6O2/c1-15-8-22(35-3)16(2)7-18(15)12-32-13-20(33-14-29-30-31-33)10-21(32)23(34)28-11-17-5-4-6-19(9-17)24(25,26)27/h4-9,14,20-21H,10-13H2,1-3H3,(H,28,34)/t20-,21+/m1/s1
• InChIKey: IMRXSKOVAVZESP-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-methoxy-2,5-dimethylbenzyl)-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.590842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9726784
• LogD (pH = 7.4): 3.4299786
• Log P: 3.6221974
• 摩尔折射率: 138.4136 cm^3
• 极化性: 46.600605 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.6
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6