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

• ChemBase编号: 347322
• 分子式: C23H23F2N3O2S2
• 平均质量: 475.5744264
• 单一同位素质量: 475.11997543
• SMILES: N1([C@H](C(=O)NCc2nccs2)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)NCc1nccs1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C23H23F2N3O2S2/c1-30-17-3-5-18(6-4-17)32-19-11-21(23(29)27-12-22-26-8-9-31-22)28(14-19)13-15-10-16(24)2-7-20(15)25/h2-10,19,21H,11-14H2,1H3,(H,27,29)/t19-,21+/m1/s1
• InChIKey: CDIZHYIFIXSLKN-CTNGQTDRSA-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-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-difluorobenzyl)-4-[(4-methoxyphenyl)thio]-N-(1,3-thiazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.634848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1781719
• LogD (pH = 7.4): 3.6856217
• Log P: 3.6981108
• 摩尔折射率: 122.7834 cm^3
• 极化性: 47.12939 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7