(2S,4S)-1-benzyl-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 766862
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)OC)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C24H33N3O3/c1-5-25-24(28)21-13-20(16-27(21)15-18-9-7-6-8-10-18)26-14-19-11-12-22(29-3)17(2)23(19)30-4/h6-12,20-21,26H,5,13-16H2,1-4H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: DVIFLDCQRUNBJL-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,4-dimethoxy-3-methylbenzyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.264555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12945841
• LogD (pH = 7.4): 1.6022148
• Log P: 2.884474
• 摩尔折射率: 119.7693 cm^3
• 极化性: 46.8296 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 3.77
• LOG S: -2.55
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6