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

• ChemBase编号: 329557
• 分子式: C25H26F2N2O3S
• 平均质量: 472.5473464
• 单一同位素质量: 472.16322014
• SMILES: N1([C@H](C(=O)N(Cc2cocc2)C)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)N(Cc1cocc1)C)Cc1cc(F)ccc1F
• InChI: InChI=1S/C25H26F2N2O3S/c1-28(13-17-9-10-32-16-17)25(30)24-12-22(33-21-6-4-20(31-2)5-7-21)15-29(24)14-18-11-19(26)3-8-23(18)27/h3-11,16,22,24H,12-15H2,1-2H3/t22-,24+/m1/s1
• InChIKey: HJWCPKYJFDFZGV-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(furan-3-ylmethyl)-4-[(4-methoxyphenyl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(furan-3-ylmethyl)-4-[(4-methoxyphenyl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-difluorobenzyl)-N-(3-furylmethyl)-4-[(4-methoxyphenyl)thio]-N-methyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4211938
• LogD (pH = 7.4): 4.292776
• Log P: 4.3300734
• 摩尔折射率: 125.6581 cm^3
• 极化性: 48.024014 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 5.05
• LOG S: -3.93
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7