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

• ChemBase编号: 470843
• 分子式: C25H29FN4O3S
• 平均质量: 484.5861632
• 单一同位素质量: 484.19444003
• SMILES: N1([C@H](C(=O)N(Cc2nonc2C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H](C[C@H]1C(=O)N(Cc1nonc1C)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O3S/c1-16-11-18(5-10-24(16)32-4)13-30-14-21(34-20-8-6-19(26)7-9-20)12-23(30)25(31)29(3)15-22-17(2)27-33-28-22/h5-11,21,23H,12-15H2,1-4H3/t21-,23+/m1/s1
• InChIKey: JKOLQROKOCINEE-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-1-(4-methoxy-3-methylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6245308
• LogD (pH = 7.4): 3.1351006
• Log P: 3.3622344
• 摩尔折射率: 132.4094 cm^3
• 极化性: 50.13835 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.85
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7