(2S,4R)-1-benzyl-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 469413
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(OCC=C)cccc1)Cc1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@H]1CN([C@@H](C1)C(=O)NC)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-3-13-28-22-12-8-7-11-19(22)15-25-20-14-21(23(27)24-2)26(17-20)16-18-9-5-4-6-10-18/h3-12,20-21,25H,1,13-17H2,2H3,(H,24,27)/t20-,21+/m1/s1
• InChIKey: ZPBLDMNTKUVQLR-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[2-(allyloxy)benzyl]amino}-1-benzyl-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.493983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11595208
• LogD (pH = 7.4): 1.5933918
• Log P: 2.9031658
• 摩尔折射率: 112.679 cm^3
• 极化性: 44.164124 Å^3
• 极化表面积: 53.6 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: 3.43
• LOG S: -2.35
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9