(2S,4S)-1-[(2-chlorophenyl)methyl]-N-methyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 433638
• 分子式: C23H28ClN3O
• 平均质量: 397.94092
• 单一同位素质量: 397.19209021
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC/C(=C/c1ccccc1)/C)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H28ClN3O/c1-17(12-18-8-4-3-5-9-18)14-26-20-13-22(23(28)25-2)27(16-20)15-19-10-6-7-11-21(19)24/h3-12,20,22,26H,13-16H2,1-2H3,(H,25,28)/b17-12+/t20-,22-/m0/s1
• InChIKey: QWKOUJSWQRCUEL-IZTRUXSPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-methyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-methyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-N-methyl-4-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.009999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68611574
• LogD (pH = 7.4): 2.087745
• Log P: 3.7869089
• 摩尔折射率: 116.4585 cm^3
• 极化性: 45.420795 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.3
• LOG S: -3.4
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7