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

• ChemBase编号: 428603
• 分子式: C26H26F3N5O3
• 平均质量: 513.5115496
• 单一同位素质量: 513.19877438
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)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)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H26F3N5O3/c1-37-25(36)22-17-34(32-31-22)21-14-23(33(16-21)12-6-10-18-7-3-2-4-8-18)24(35)30-15-19-9-5-11-20(13-19)26(27,28)29/h2-11,13,17,21,23H,12,14-16H2,1H3,(H,30,35)/b10-6+/t21-,23-/m0/s1
• InChIKey: KCLKEHPKKXBZJG-OFKJGTHESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.527565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9112492
• LogD (pH = 7.4): 4.124586
• Log P: 4.219787
• 摩尔折射率: 143.6237 cm^3
• 极化性: 49.347626 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: 4.14
• LOG S: -6.58
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8