(2S,4S)-4-amino-N-methyl-1-{[(4-methylphenyl)carbamoyl]carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 663714
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)C(=O)Nc2ccc(cc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)C(=O)Nc1ccc(cc1)C)N
• InChI: InChI=1S/C15H20N4O3/c1-9-3-5-11(6-4-9)18-14(21)15(22)19-8-10(16)7-12(19)13(20)17-2/h3-6,10,12H,7-8,16H2,1-2H3,(H,17,20)(H,18,21)/t10-,12-/m0/s1
• InChIKey: FDTAQSRMXLZEBW-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[(4-methylphenyl)carbamoyl]carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{[(4-methylphenyl)carbamoyl]carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[[(4-methylphenyl)amino](oxo)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.45701
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.280811
• LogD (pH = 7.4): -1.8735723
• Log P: -0.41772765
• 摩尔折射率: 82.4379 cm^3
• 极化性: 31.272144 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.53
• LOG S: -1.42
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3