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

• ChemBase编号: 409724
• 分子式: C25H25F2N3O2S
• 平均质量: 469.5467064
• 单一同位素质量: 469.1635545
• SMILES: N1([C@H](C(=O)NCc2cnccc2)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)NCc1cccnc1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C25H25F2N3O2S/c1-32-20-5-7-21(8-6-20)33-22-12-24(25(31)29-14-17-3-2-10-28-13-17)30(16-22)15-18-11-19(26)4-9-23(18)27/h2-11,13,22,24H,12,14-16H2,1H3,(H,29,31)/t22-,24+/m1/s1
• InChIKey: HJNQEVFCCNBAQS-VWNXMTODSA-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-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-difluorobenzyl)-4-[(4-methoxyphenyl)thio]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.7125025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8883555
• LogD (pH = 7.4): 3.7202318
• Log P: 3.7484791
• 摩尔折射率: 126.0911 cm^3
• 极化性: 48.39755 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: 4.12
• LOG S: -4.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7