(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 498924
• 分子式: C24H32F2N4O
• 平均质量: 430.5338864
• 单一同位素质量: 430.2544181
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(ccc(c1)F)F)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NCc1cc(F)ccc1F)CC
• InChI: InChI=1S/C24H32F2N4O/c1-4-29(5-2)21-9-6-17(7-10-21)15-30-16-20(13-23(30)24(31)27-3)28-14-18-12-19(25)8-11-22(18)26/h6-12,20,23,28H,4-5,13-16H2,1-3H3,(H,27,31)/t20-,23-/m0/s1
• InChIKey: KMXCCWKNCGYBIZ-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,5-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(2,5-difluorobenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.285418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29165792
• LogD (pH = 7.4): 2.4643106
• Log P: 3.4366508
• 摩尔折射率: 121.4117 cm^3
• 极化性: 45.997906 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.25
• LOG S: -3.75
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6