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

• ChemBase编号: 661181
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H21FN4O3/c1-10-14(11(2)23-19(21)22-10)7-17(25)24-8-15(16(9-24)18(26)27)12-3-5-13(20)6-4-12/h3-6,15-16H,7-9H2,1-2H3,(H,26,27)(H2,21,22,23)/t15-,16+/m0/s1
• InChIKey: XTGDCGFVKGTOEM-JKSUJKDBSA-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-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.936879
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.80429846
• LogD (pH = 7.4): -2.29002
• Log P: -0.5615633
• 摩尔折射率: 97.8848 cm^3
• 极化性: 36.433434 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: 1.46
• LOG S: -3.16
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4