(3S,4R)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 819122
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-12-6-4-5-7-15(12)16-9-22(10-17(16)19(25)26)18(24)11-23-14(3)8-13(2)21-20(23)27/h4-8,16-17H,9-11H2,1-3H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: DMSUSTAHWBMIPA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2593293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3122482
• LogD (pH = 7.4): -2.0417676
• Log P: 0.9504579
• 摩尔折射率: 101.206 cm^3
• 极化性: 38.025864 Å^3
• 极化表面积: 90.28 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: 1
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4