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

• ChemBase编号: 838704
• 分子式: C25H29FN4O2S
• 平均质量: 468.5867632
• 单一同位素质量: 468.19952541
• SMILES: N1([C@H](C(=O)N(Cc2nonc2C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1nonc1C)C)Cc1cc(C)ccc1C
• InChI: InChI=1S/C25H29FN4O2S/c1-16-5-6-17(2)19(11-16)13-30-14-22(33-21-9-7-20(26)8-10-21)12-24(30)25(31)29(4)15-23-18(3)27-32-28-23/h5-11,22,24H,12-15H2,1-4H3/t22-,24+/m1/s1
• InChIKey: BNKOBOQMVLPMSI-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7880611
• LogD (pH = 7.4): 3.5110567
• Log P: 4.033327
• 摩尔折射率: 130.9874 cm^3
• 极化性: 49.364895 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7