(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 526560
• 分子式: C24H24F4N4O2S
• 平均质量: 508.5315728
• 单一同位素质量: 508.15560991
• SMILES: N1([C@H](C(=O)N(Cc2nonc2C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1nonc1C)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H24F4N4O2S/c1-15-21(30-34-29-15)14-31(2)23(33)22-11-20(35-19-9-7-18(25)8-10-19)13-32(22)12-16-3-5-17(6-4-16)24(26,27)28/h3-10,20,22H,11-14H2,1-2H3/t20-,22+/m1/s1
• InChIKey: NPOQZJZJJYQHIH-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[4-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2288415
• LogD (pH = 7.4): 3.689906
• Log P: 3.884333
• 摩尔折射率: 126.8787 cm^3
• 极化性: 46.98335 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.9
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7