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

• ChemBase编号: 398430
• 分子式: C25H28N6O4S
• 平均质量: 508.59262
• 单一同位素质量: 508.18927441
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(NC(=O)C)cc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H28N6O4S/c1-16(32)26-18-9-7-17(8-10-18)13-30-14-20(31-15-22(28-29-31)25(34)35-2)12-23(30)24(33)27-19-5-4-6-21(11-19)36-3/h4-11,15,20,23H,12-14H2,1-3H3,(H,26,32)(H,27,33)/t20-,23-/m0/s1
• InChIKey: DWMYQNKCCLJXRP-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-[(4-acetamidophenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-[(4-acetamidophenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-[4-(acetylamino)benzyl]-5-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.13526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7095536
• LogD (pH = 7.4): 2.8193789
• Log P: 2.8910458
• 摩尔折射率: 151.8991 cm^3
• 极化性: 52.719044 Å^3
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.8
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 7