(2S,4S)-1-[(dimethylcarbamoyl)methyl]-N-ethyl-4-[2-(4-methylphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 662629
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccc(cc1)C)CC(=O)N(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(=O)N(C)C)NC(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H30N4O3/c1-5-21-20(27)17-11-16(12-24(17)13-19(26)23(3)4)22-18(25)10-15-8-6-14(2)7-9-15/h6-9,16-17H,5,10-13H2,1-4H3,(H,21,27)(H,22,25)/t16-,17-/m0/s1
• InChIKey: IDCSGORBWNKVGY-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(dimethylcarbamoyl)methyl]-N-ethyl-4-[2-(4-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(dimethylcarbamoyl)methyl]-N-ethyl-4-[2-(4-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-4-{[(4-methylphenyl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.27096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34103853
• LogD (pH = 7.4): 0.08068292
• Log P: 0.089869164
• 摩尔折射率: 104.709 cm^3
• 极化性: 40.463764 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.02
• LOG S: -3.22
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7