6-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]pyrimidine-4-carboxylic acid

• ChemBase编号: 773394
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: N1(c2cc(C(=O)O)ncn2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1ncnc(c1)C(=O)O
• InChI: InChI=1S/C13H17N3O4/c1-2-3-8-5-16(6-9(8)12(17)18)11-4-10(13(19)20)14-7-15-11/h4,7-9H,2-3,5-6H2,1H3,(H,17,18)(H,19,20)/t8-,9-/m1/s1
• InChIKey: UGHQASCOXRVHEV-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]pyrimidine-4-carboxylic acid
• IUPAC传统名: 6-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]pyrimidine-4-carboxylic acid
• 别名: 6-[(3S*,4S*)-3-carboxy-4-propylpyrrolidin-1-yl]pyrimidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5083604
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7530752
• LogD (pH = 7.4): -4.275856
• Log P: 0.27469847
• 摩尔折射率: 71.6491 cm^3
• 极化性: 26.655825 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: 2.01
• LOG S: -2.56
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 5