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

• ChemBase编号: 489648
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(F)cccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NCc1ccccc1F)CC
• InChI: InChI=1S/C24H33FN4O/c1-4-28(5-2)21-12-10-18(11-13-21)16-29-17-20(14-23(29)24(30)26-3)27-15-19-8-6-7-9-22(19)25/h6-13,20,23,27H,4-5,14-17H2,1-3H3,(H,26,30)/t20-,23-/m0/s1
• InChIKey: RKJWOYGLIRTHIL-REWPJTCUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.018742753
• LogD (pH = 7.4): 2.108209
• Log P: 3.293949
• 摩尔折射率: 121.1953 cm^3
• 极化性: 46.337334 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: 4.1
• LOG S: -3.39
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6