(3S,4S)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 331777
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1ncc(c(c1)O)OC)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C15H22N2O4/c1-3-4-10-7-17(9-12(10)15(19)20)8-11-5-13(18)14(21-2)6-16-11/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m1/s1
• InChIKey: LNTWXIISUYGMFX-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8535554
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3673104
• LogD (pH = 7.4): -1.5961292
• Log P: -1.3662202
• 摩尔折射率: 77.6662 cm^3
• 极化性: 30.467745 Å^3
• 极化表面积: 82.89 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: -0.42
• LOG S: -3.06
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6