(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 356885
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19N3O5/c22-15-6-8-20(18(26)19-15)9-7-16(23)21-10-13(14(11-21)17(24)25)12-4-2-1-3-5-12/h1-6,8,13-14H,7,9-11H2,(H,24,25)(H,19,22,26)/t13-,14+/m0/s1
• InChIKey: BWQMLBGLMXIUKV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1906996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3204979
• LogD (pH = 7.4): -3.0346074
• Log P: 0.007016867
• 摩尔折射率: 91.4591 cm^3
• 极化性: 34.964558 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.21
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 5