(2S,4R)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 853317
• 分子式: C23H23F3N6O
• 平均质量: 456.4635296
• 单一同位素质量: 456.18854405
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C/C=C/c1ccccc1)n1cnnn1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N6O/c24-23(25,26)19-10-4-8-18(12-19)14-27-22(33)21-13-20(32-16-28-29-30-32)15-31(21)11-5-9-17-6-2-1-3-7-17/h1-10,12,16,20-21H,11,13-15H2,(H,27,33)/b9-5+/t20-,21+/m1/s1
• InChIKey: ZEXDCWSCMAOSHO-ILVFNDBXSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.21
• 极化表面积: 75.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.667205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9826622
• LogD (pH = 7.4): 3.2517748
• Log P: 3.3629415
• 摩尔折射率: 132.1866 cm^3
• 极化性: 44.01534 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8