6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 497731
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: n1c(C(=O)N)cncc1N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C11H16N4O3/c1-11(18)2-3-15(6-8(11)16)9-5-13-4-7(14-9)10(12)17/h4-5,8,16,18H,2-3,6H2,1H3,(H2,12,17)/t8-,11+/m0/s1
• InChIKey: QNZXTZBMABGCJX-GZMMTYOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.009188
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6147662
• LogD (pH = 7.4): -1.6147652
• Log P: -1.6147654
• 摩尔折射率: 64.6523 cm^3
• 极化性: 24.191875 Å^3
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.03
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 2