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

• ChemBase编号: 412506
• 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)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1nonc1C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H26F2N4O3S/c1-15-22(28-33-27-15)14-29(2)24(31)23-11-19(34-18-7-5-17(32-3)6-8-18)13-30(23)12-16-4-9-20(25)21(26)10-16/h4-10,19,23H,11-14H2,1-3H3/t19-,23+/m1/s1
• InChIKey: TYOILJAWJDTHMO-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3,4-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-[(3,4-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-(3,4-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0943973
• LogD (pH = 7.4): 2.955311
• Log P: 2.991515
• 摩尔折射率: 127.5846 cm^3
• 极化性: 48.0962 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: 4.04
• LOG S: -3.31
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7