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

• ChemBase编号: 739524
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H25N3O4/c1-4-5-12-8-20(9-14(12)16(22)23)15(21)7-6-13-10(2)18-17(24)19-11(13)3/h12,14H,4-9H2,1-3H3,(H,22,23)(H,18,19,24)/t12-,14-/m1/s1
• InChIKey: NJVKPJYYMQQEKF-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.918048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13977471
• LogD (pH = 7.4): -1.7554328
• Log P: 1.4489826
• 摩尔折射率: 88.6569 cm^3
• 极化性: 33.995083 Å^3
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.0
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 6