(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethyl-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 397971
• 分子式: C21H22F4N2OS
• 平均质量: 426.4707928
• 单一同位素质量: 426.13889721
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)C(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C21H22F4N2OS/c1-26(2)20(28)19-11-18(29-17-8-6-16(22)7-9-17)13-27(19)12-14-4-3-5-15(10-14)21(23,24)25/h3-10,18-19H,11-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: NISDSWLFAQXBKN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethyl-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethyl-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N,N-dimethyl-1-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.032795
• LogD (pH = 7.4): 4.259419
• Log P: 4.3581724
• 摩尔折射率: 107.8262 cm^3
• 极化性: 40.406116 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5