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

• ChemBase编号: 600966
• 分子式: C24H27ClN4O3S
• 平均质量: 487.01418
• 单一同位素质量: 486.14923942
• SMILES: N1([C@H](C(=O)N(Cc2nonc2C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1nonc1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN4O3S/c1-16-22(27-32-26-16)15-28(2)24(30)23-12-21(33-20-10-8-19(31-3)9-11-20)14-29(23)13-17-4-6-18(25)7-5-17/h4-11,21,23H,12-15H2,1-3H3/t21-,23+/m1/s1
• InChIKey: GACSFRKRXUDPJH-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-chlorobenzyl)-4-[(4-methoxyphenyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0552042
• LogD (pH = 7.4): 3.2255843
• Log P: 3.3101559
• 摩尔折射率: 131.9566 cm^3
• 极化性: 50.572884 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: 4.54
• LOG S: -3.38
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7