(2S,4S)-4-amino-N-[(4-ethylphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 696383
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1c(OC)cccc1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1ccccc1OC
• InChI: InChI=1S/C23H31N3O2/c1-4-17-9-11-18(12-10-17)14-26(15-19-7-5-6-8-22(19)28-3)23(27)21-13-20(24)16-25(21)2/h5-12,20-21H,4,13-16,24H2,1-3H3/t20-,21-/m0/s1
• InChIKey: LZDOVGAAPCCFGW-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(4-ethylphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(4-ethylphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-(4-ethylbenzyl)-N-(2-methoxybenzyl)-1-methyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26192528
• LogD (pH = 7.4): 0.9751738
• Log P: 2.9210017
• 摩尔折射率: 113.2806 cm^3
• 极化性: 44.3217 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.52
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7