(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N,N-dimethyl-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 546803
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: N1([C@H](C(=O)N(C)C)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-4-13-30-22-12-8-5-9-17(22)15-28-16-18(14-21(28)23(29)27(2)3)31-24-25-19-10-6-7-11-20(19)26-24/h4-12,18,21H,1,13-16H2,2-3H3,(H,25,26)/t18-,21+/m1/s1
• InChIKey: ZUJIYAYLLDJREM-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N,N-dimethyl-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N,N-dimethyl-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-[2-(allyloxy)benzyl]-4-(1H-benzimidazol-2-ylthio)-N,N-dimethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.014715
• LogD (pH = 7.4): 3.599616
• Log P: 3.8817086
• 摩尔折射率: 125.6458 cm^3
• 极化性: 50.02082 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.39
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8