(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 367181
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)c1nc(C)cnc1C
• InChI: InChI=1S/C16H18N4O2/c1-10-7-18-11(2)15(19-10)20-8-12(13(9-20)16(21)22)14-5-3-4-6-17-14/h3-7,12-13H,8-9H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: XDGFYLZIJDNNDB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(3,6-dimethylpyrazin-2-yl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7084575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9369238
• LogD (pH = 7.4): -2.4745326
• Log P: -0.16230494
• 摩尔折射率: 81.231 cm^3
• 极化性: 30.91121 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -0.56
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3