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

• ChemBase编号: 553500
• 分子式: C27H32ClN5O
• 平均质量: 478.02888
• 单一同位素质量: 477.22953835
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: CN(c1ccc(cc1)CN[C@H]1C[C@H](N(C1)Cc1ccccc1Cl)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H32ClN5O/c1-32(2)24-11-9-20(10-12-24)16-30-23-14-26(27(34)31-17-21-6-5-13-29-15-21)33(19-23)18-22-7-3-4-8-25(22)28/h3-13,15,23,26,30H,14,16-19H2,1-2H3,(H,31,34)/t23-,26-/m0/s1
• InChIKey: AGNYTOMGBKKDOT-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27169746
• LogD (pH = 7.4): 1.5929759
• Log P: 3.5484765
• 摩尔折射率: 138.7422 cm^3
• 极化性: 53.56789 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -4.47
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8