(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 463335
• 分子式: C22H27FN2O2S
• 平均质量: 402.5253832
• 单一同位素质量: 402.17772733
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(C)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C)Sc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2S/c1-16-5-3-4-6-17(16)14-25-15-20(28-19-9-7-18(23)8-10-19)13-21(25)22(26)24-11-12-27-2/h3-10,20-21H,11-15H2,1-2H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: HFCKGTUTHVCGGL-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methoxyethyl)-1-(2-methylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.811817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4725251
• LogD (pH = 7.4): 3.1968665
• Log P: 3.7230937
• 摩尔折射率: 113.0405 cm^3
• 极化性: 43.651253 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.39
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7