(3S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 679244
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)C(NC(=O)C)(C)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)(C)C
• InChI: InChI=1S/C18H24N2O4/c1-11-7-5-6-8-13(11)14-9-20(10-15(14)16(22)23)17(24)18(3,4)19-12(2)21/h5-8,14-15H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1
• InChIKey: IMQYVHKETAAGRB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(N-acetyl-2-methylalanyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4793563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05110219
• LogD (pH = 7.4): -1.7156425
• Log P: 1.1099583
• 摩尔折射率: 89.5047 cm^3
• 极化性: 34.579845 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.02
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4