(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 543748
• 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)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cc(F)ccc1F)C(=O)N(C)C
• InChI: InChI=1S/C20H21F3N2OS/c1-24(2)20(26)19-10-17(27-16-6-3-14(21)4-7-16)12-25(19)11-13-9-15(22)5-8-18(13)23/h3-9,17,19H,10-12H2,1-2H3/t17-,19+/m1/s1
• InChIKey: BAIXUQHTYYGKLF-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-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): 2.8251824
• LogD (pH = 7.4): 3.7253506
• Log P: 3.7657278
• 摩尔折射率: 102.2853 cm^3
• 极化性: 38.739143 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: 4.39
• LOG S: -3.79
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5