4,5-dimethyl 1-[(3S,5S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 573403
• 分子式: C28H33N5O7S
• 平均质量: 583.65592
• 单一同位素质量: 583.21006942
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)OCC)C(=O)Nc1cc(SC)ccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C28H33N5O7S/c1-6-40-23-12-17(10-11-22(23)37-2)15-32-16-19(33-25(28(36)39-4)24(30-31-33)27(35)38-3)14-21(32)26(34)29-18-8-7-9-20(13-18)41-5/h7-13,19,21H,6,14-16H2,1-5H3,(H,29,34)/t19-,21-/m0/s1
• InChIKey: PFUCAYOHYCUBRX-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-1-(3-ethoxy-4-methoxybenzyl)-5-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.162259
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.9349039
• LogD (pH = 7.4): 3.5978355
• Log P: 3.618279
• 摩尔折射率: 166.6139 cm^3
• 极化性: 59.20157 Å^3
• 极化表面积: 134.11 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.99
• 极化表面积: 134.11 Å^2
• 可自由旋转的化学键: 7