(3S,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 602704
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1nc(nc(c1)O)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C14H21N3O3/c1-3-4-10-6-17(8-12(10)14(19)20)7-11-5-13(18)16-9(2)15-11/h5,10,12H,3-4,6-8H2,1-2H3,(H,19,20)(H,15,16,18)/t10-,12-/m1/s1
• InChIKey: XXMIDBFFDMTHJT-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9768767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9115247
• LogD (pH = 7.4): -1.0227613
• Log P: -0.9125885
• 摩尔折射率: 74.9621 cm^3
• 极化性: 28.827133 Å^3
• 极化表面积: 86.55 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: -0.1
• LOG S: -3.22
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5