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

• ChemBase编号: 778167
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2c(=O)[nH]c(nc2)C)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-11-5-3-4-6-14(11)15-9-22(10-16(15)19(25)26)17(23)7-13-8-20-12(2)21-18(13)24/h3-6,8,15-16H,7,9-10H2,1-2H3,(H,25,26)(H,20,21,24)/t15-,16+/m0/s1
• InChIKey: WVJQUJXDWGIDSK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2096305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86212176
• LogD (pH = 7.4): -2.584833
• Log P: 0.44785058
• 摩尔折射率: 94.8235 cm^3
• 极化性: 36.19219 Å^3
• 极化表面积: 99.07 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: 1.26
• LOG S: -2.87
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4