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

• ChemBase编号: 615865
• 分子式: C26H25F3N2O2S
• 平均质量: 486.5491096
• 单一同位素质量: 486.15888371
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H25F3N2O2S/c1-33-25-5-3-2-4-18(25)14-30-26(32)24-13-21(34-20-9-7-19(27)8-10-20)16-31(24)15-17-6-11-22(28)23(29)12-17/h2-12,21,24H,13-16H2,1H3,(H,30,32)/t21-,24+/m1/s1
• InChIKey: WFEWZGHKQMPDSE-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3,4-difluorobenzyl)-4-[(4-fluorophenyl)thio]-N-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.458006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2048936
• LogD (pH = 7.4): 5.0720105
• Log P: 5.1088533
• 摩尔折射率: 128.4644 cm^3
• 极化性: 48.975445 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.69
• LOG S: -6.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7