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

• ChemBase编号: 551023
• 分子式: C23H25FN4O4S
• 平均质量: 472.5324032
• 单一同位素质量: 472.15805452
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1C[C@@H](C[C@H]1C(=O)NCc1nonc1C)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O4S/c1-14-20(27-32-26-14)11-25-23(30)21-10-19(33-18-7-4-16(24)5-8-18)13-28(21)12-15-3-6-17(31-2)9-22(15)29/h3-9,19,21,29H,10-13H2,1-2H3,(H,25,30)/t19-,21+/m1/s1
• InChIKey: RSHFBGALNFZUQY-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.74314
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42781404
• LogD (pH = 7.4): 1.9857681
• Log P: 2.1252189
• 摩尔折射率: 124.4524 cm^3
• 极化性: 47.18255 Å^3
• 极化表面积: 100.72 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: 7
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.93
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 7