(2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 554039
• 分子式: C29H34ClFN4O
• 平均质量: 509.0578632
• 单一同位素质量: 508.24051763
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)N(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C29H34ClFN4O/c1-34(2)26-12-10-21(11-13-26)18-33-25-17-28(35(20-25)19-22-6-5-8-24(30)16-22)29(36)32-15-14-23-7-3-4-9-27(23)31/h3-13,16,25,28,33H,14-15,17-20H2,1-2H3,(H,32,36)/t25-,28-/m0/s1
• InChIKey: FLGBZALBWKKGAT-LSYYVWMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-{[4-(dimethylamino)benzyl]amino}-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.439274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9885643
• LogD (pH = 7.4): 3.2428813
• Log P: 5.197512
• 摩尔折射率: 145.8705 cm^3
• 极化性: 55.950634 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.85
• LOG S: -6.01
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9