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

• ChemBase编号: 397897
• 分子式: C21H26F3N5O3
• 平均质量: 453.4580496
• 单一同位素质量: 453.19877438
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(C)C)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)CC(C)C
• InChI: InChI=1S/C21H26F3N5O3/c1-13(2)10-28-11-16(29-12-17(26-27-29)20(31)32-3)8-18(28)19(30)25-9-14-5-4-6-15(7-14)21(22,23)24/h4-7,12-13,16,18H,8-11H2,1-3H3,(H,25,30)/t16-,18+/m1/s1
• InChIKey: RSCJQTHBSXLWQK-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8988079
• LogD (pH = 7.4): 2.6180172
• Log P: 3.1297016
• 摩尔折射率: 122.4367 cm^3
• 极化性: 41.881313 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.18
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6