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

• ChemBase编号: 332589
• 分子式: C24H23F4N5O3
• 平均质量: 505.4647328
• 单一同位素质量: 505.1737025
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(F)cc1)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)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H23F4N5O3/c1-36-23(35)20-14-33(31-30-20)19-10-21(32(13-19)12-15-5-7-18(25)8-6-15)22(34)29-11-16-3-2-4-17(9-16)24(26,27)28/h2-9,14,19,21H,10-13H2,1H3,(H,29,34)/t19-,21-/m0/s1
• InChIKey: OSLGWCNVYABQKW-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.944029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8091831
• LogD (pH = 7.4): 3.7118907
• Log P: 3.7525735
• 摩尔折射率: 133.5215 cm^3
• 极化性: 45.66538 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.12
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7