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

• ChemBase编号: 704413
• 分子式: C26H28F3N5O5
• 平均质量: 547.5262296
• 单一同位素质量: 547.20425368
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(cc(cc1)OC)OC)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H28F3N5O5/c1-37-20-8-7-17(23(11-20)38-2)13-33-14-19(34-15-21(31-32-34)25(36)39-3)10-22(33)24(35)30-12-16-5-4-6-18(9-16)26(27,28)29/h4-9,11,15,19,22H,10,12-14H2,1-3H3,(H,30,35)/t19-,22-/m0/s1
• InChIKey: SPIIUZGYJNYSHT-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291478
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4585702
• LogD (pH = 7.4): 3.2635849
• Log P: 3.294529
• 摩尔折射率: 146.2315 cm^3
• 极化性: 50.989822 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.72
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7