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

• ChemBase编号: 769131
• 分子式: C21H23N5O4S
• 平均质量: 441.50342
• 单一同位素质量: 441.14707524
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cocc1)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)Cc1cocc1
• InChI: InChI=1S/C21H23N5O4S/c1-29-21(28)18-12-26(24-23-18)16-9-19(25(11-16)10-14-6-7-30-13-14)20(27)22-15-4-3-5-17(8-15)31-2/h3-8,12-13,16,19H,9-11H2,1-2H3,(H,22,27)/t16-,19-/m0/s1
• InChIKey: RTSBINWYLAMVST-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.16226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9445915
• LogD (pH = 7.4): 2.7615757
• Log P: 2.793581
• 摩尔折射率: 129.5495 cm^3
• 极化性: 44.726254 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.27
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6