(2S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-4-[(4-fluorophenyl)sulfanyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 552778
• 分子式: C29H29FN4O3S
• 平均质量: 532.6289632
• 单一同位素质量: 532.19444003
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)OCc1ccccc1)Sc1ccc(cc1)F)NCc1nonc1C
• InChI: InChI=1S/C29H29FN4O3S/c1-20-27(33-37-32-20)16-31-29(35)28-15-26(38-25-13-9-23(30)10-14-25)18-34(28)17-21-7-11-24(12-8-21)36-19-22-5-3-2-4-6-22/h2-14,26,28H,15-19H2,1H3,(H,31,35)/t26-,28+/m1/s1
• InChIKey: JTROYAZHHGVYFC-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-4-[(4-fluorophenyl)sulfanyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-4-[(4-fluorophenyl)sulfanyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-[4-(benzyloxy)benzyl]-4-[(4-fluorophenyl)thio]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.346447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9633064
• LogD (pH = 7.4): 4.236997
• Log P: 4.3496103
• 摩尔折射率: 147.0841 cm^3
• 极化性: 56.098206 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.48
• LOG S: -6.15
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 10