(2S)-2-(dimethylamino)-N-[2-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide

• ChemBase编号: 383937
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: C(=O)(NC(c1ccc(cc1)C)(C)C)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: CN([C@H](C(=O)NC(c1ccc(cc1)C)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N2O/c1-16-11-13-18(14-12-16)21(2,3)22-20(24)19(23(4)5)15-17-9-7-6-8-10-17/h6-14,19H,15H2,1-5H3,(H,22,24)/t19-/m0/s1
• InChIKey: DTGJDWLSQVPIRT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(dimethylamino)-N-[2-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-(dimethylamino)-N-[2-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide
• 别名: N,N-dimethyl-N-[1-methyl-1-(4-methylphenyl)ethyl]-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 14.1402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2145271
• LogD (pH = 7.4): 3.867771
• Log P: 4.2450233
• 摩尔折射率: 100.6153 cm^3
• 极化性: 39.201557 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.24
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6