(3S,4R)-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 791126
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(nc(nc1C)O)C)c1ccccc1)C(=O)O
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-12-15(13(2)22-20(27)21-12)8-9-18(24)23-10-16(17(11-23)19(25)26)14-6-4-3-5-7-14/h3-7,16-17H,8-11H2,1-2H3,(H,25,26)(H,21,22,27)/t16-,17+/m0/s1
• InChIKey: CISRJHNKHYROSA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8914845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07929414
• LogD (pH = 7.4): -1.5245547
• Log P: 1.6936492
• 摩尔折射率: 99.5499 cm^3
• 极化性: 38.03091 Å^3
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.22
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 5