(2S,4S)-1-benzyl-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 598736
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cc(C)ccc1C
• InChI: InChI=1S/C23H31N3O/c1-4-24-23(27)22-13-21(16-26(22)15-19-8-6-5-7-9-19)25-14-20-12-17(2)10-11-18(20)3/h5-12,21-22,25H,4,13-16H2,1-3H3,(H,24,27)/t21-,22-/m0/s1
• InChIKey: MXIUVYYQMZFXFY-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,5-dimethylbenzyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.723882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42970726
• LogD (pH = 7.4): 1.7720251
• Log P: 3.713238
• 摩尔折射率: 111.8841 cm^3
• 极化性: 43.59432 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: 4.21
• LOG S: -3.07
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6