2-[(3R,4R)-3-hydroxy-4-(pyrazine-2-amido)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 613882
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C17H19N5O4/c1-10-2-3-11(17(25)26)15(20-10)22-7-4-12(14(23)9-22)21-16(24)13-8-18-5-6-19-13/h2-3,5-6,8,12,14,23H,4,7,9H2,1H3,(H,21,24)(H,25,26)/t12-,14-/m1/s1
• InChIKey: FSHWHITYNKLWIN-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(pyrazine-2-amido)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(pyrazine-2-amido)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-{(3R*,4R*)-3-hydroxy-4-[(pyrazin-2-ylcarbonyl)amino]piperidin-1-yl}-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6482763
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.7336204
• LogD (pH = 7.4): -3.1304636
• Log P: -2.7269728
• 摩尔折射率: 92.3983 cm^3
• 极化性: 34.52865 Å^3
• 极化表面积: 128.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.22
• 极化表面积: 128.54 Å^2
• 可自由旋转的化学键: 4