(3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 612780
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2c(nc(nc2C)N)C)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-11-6-4-5-7-14(11)16-9-24(10-17(16)19(26)27)18(25)8-15-12(2)22-20(21)23-13(15)3/h4-7,16-17H,8-10H2,1-3H3,(H,26,27)(H2,21,22,23)/t16-,17+/m0/s1
• InChIKey: FNPUPGFRUHZEPO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0529428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3257614
• LogD (pH = 7.4): -1.8505926
• Log P: -0.090142086
• 摩尔折射率: 102.7096 cm^3
• 极化性: 38.467316 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4