(2S,4R)-4-[2-(3,4-dimethylphenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 594327
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1cc(c(cc1)C)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(c(c1)C)C)CC
• InChI: InChI=1S/C20H31N3O2/c1-6-23(7-2)20(25)18-12-17(13-22(18)5)21-19(24)11-16-9-8-14(3)15(4)10-16/h8-10,17-18H,6-7,11-13H2,1-5H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: WFPSQWVXGHWOOG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(3,4-dimethylphenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(3,4-dimethylphenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(3,4-dimethylphenyl)acetyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.8962145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44887763
• LogD (pH = 7.4): 1.8851197
• Log P: 2.0653818
• 摩尔折射率: 101.6953 cm^3
• 极化性: 39.167866 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6