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

• ChemBase编号: 315347
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OCc1ccccc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C28H31FN2O3S/c1-33-16-15-30-28(32)27-17-26(35-25-13-9-23(29)10-14-25)19-31(27)18-21-7-11-24(12-8-21)34-20-22-5-3-2-4-6-22/h2-14,26-27H,15-20H2,1H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: QXSSXXMAYRRWNN-SXOMAYOGSA-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-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[4-(benzyloxy)benzyl]-4-[(4-fluorophenyl)thio]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.5024805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0804243
• LogD (pH = 7.4): 4.5663996
• Log P: 4.776474
• 摩尔折射率: 139.0751 cm^3
• 极化性: 53.99239 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.66
• LOG S: -5.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10