(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-ethoxyphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 852767
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: N1([C@H](C(=O)N(C)C)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O2S/c1-4-29-21-12-8-5-9-16(21)14-27-15-17(13-20(27)22(28)26(2)3)30-23-24-18-10-6-7-11-19(18)25-23/h5-12,17,20H,4,13-15H2,1-3H3,(H,24,25)/t17-,20+/m1/s1
• InChIKey: XKYQIJYKXYWTFS-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-ethoxyphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-ethoxyphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(2-ethoxybenzyl)-N,N-dimethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6632382
• LogD (pH = 7.4): 3.236377
• Log P: 3.5072668
• 摩尔折射率: 121.2317 cm^3
• 极化性: 48.414032 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.54
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5