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

• ChemBase编号: 478821
• 分子式: C26H28F3N5O3
• 平均质量: 515.5274296
• 单一同位素质量: 515.21442444
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)CC)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)CC
• InChI: InChI=1S/C26H28F3N5O3/c1-3-17-7-9-18(10-8-17)14-33-15-21(34-16-22(31-32-34)25(36)37-2)12-23(33)24(35)30-13-19-5-4-6-20(11-19)26(27,28)29/h4-11,16,21,23H,3,12-15H2,1-2H3,(H,30,35)/t21-,23+/m1/s1
• InChIKey: WWGZEIKHAYVFKR-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0529003
• LogD (pH = 7.4): 4.420646
• Log P: 4.5678616
• 摩尔折射率: 142.9473 cm^3
• 极化性: 49.45208 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.56
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7