(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 501313
• 分子式: C20H21F3N2OS
• 平均质量: 394.4537496
• 单一同位素质量: 394.13266896
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(c(c1)F)F)C(=O)N(C)C
• InChI: InChI=1S/C20H21F3N2OS/c1-24(2)20(26)19-10-16(27-15-6-4-14(21)5-7-15)12-25(19)11-13-3-8-17(22)18(23)9-13/h3-9,16,19H,10-12H2,1-2H3/t16-,19+/m1/s1
• InChIKey: FTBDLXGYFJIOPN-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3,4-difluorobenzyl)-4-[(4-fluorophenyl)thio]-N,N-dimethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.654121
• LogD (pH = 7.4): 3.7047458
• Log P: 3.7657278
• 摩尔折射率: 102.2853 cm^3
• 极化性: 38.736794 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.82
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5