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

• ChemBase编号: 510436
• 分子式: C25H27F3N4O3S
• 平均质量: 520.5670896
• 单一同位素质量: 520.1755964
• SMILES: N1([C@H](C(=O)N(Cc2nonc2C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1nonc1C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O3S/c1-16-22(30-35-29-16)15-31(2)24(33)23-12-21(36-20-9-7-19(34-3)8-10-20)14-32(23)13-17-5-4-6-18(11-17)25(26,27)28/h4-11,21,23H,12-15H2,1-3H3/t21-,23+/m1/s1
• InChIKey: LGUINNMJVMNANB-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.459886
• LogD (pH = 7.4): 3.5211785
• Log P: 3.5839596
• 摩尔折射率: 133.1255 cm^3
• 极化性: 49.764076 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.08
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7