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

• ChemBase编号: 382691
• 分子式: C24H26F2N4O3S
• 平均质量: 488.5500464
• 单一同位素质量: 488.16936815
• SMILES: N1([C@H](C(=O)N(Cc2nonc2C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1nonc1C)C)Cc1cc(F)ccc1F
• InChI: InChI=1S/C24H26F2N4O3S/c1-15-22(28-33-27-15)14-29(2)24(31)23-11-20(34-19-7-5-18(32-3)6-8-19)13-30(23)12-16-10-17(25)4-9-21(16)26/h4-10,20,23H,11-14H2,1-3H3/t20-,23+/m1/s1
• InChIKey: RSCLTMRVCPTJOW-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-difluorobenzyl)-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

• LogD (pH = 7.4): 2.967555
• Log P: 2.991515
• 摩尔折射率: 127.5846 cm^3
• 极化性: 48.09855 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2512226

Provided by Chembridge

• Log P: 4.11
• LOG S: -3.2
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0