methyl 1-[(3R,5S)-1-(pyridin-2-ylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 748509
• 分子式: C23H23F3N6O3
• 平均质量: 488.4623296
• 单一同位素质量: 488.17837329
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C23H23F3N6O3/c1-35-22(34)19-14-32(30-29-19)18-10-20(31(13-18)12-17-7-2-3-8-27-17)21(33)28-11-15-5-4-6-16(9-15)23(24,25)26/h2-9,14,18,20H,10-13H2,1H3,(H,28,33)/t18-,20+/m1/s1
• InChIKey: NTGPDTVAHLKVGG-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-(pyridin-2-ylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-(pyridin-2-ylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-1-(2-pyridinylmethyl)-5-({[3-(trifluoromethyl)benzyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.281344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.077425
• LogD (pH = 7.4): 2.4655979
• Log P: 2.473671
• 摩尔折射率: 130.626 cm^3
• 极化性: 45.041813 Å^3
• 极化表面积: 102.24 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: 8
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.14
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7