methyl 6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate

• ChemBase编号: 354930
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: n1c(C(=O)OC)cncc1N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1cncc(n1)C(=O)OC
• InChI: InChI=1S/C12H17N3O4/c1-19-12(18)9-4-13-5-11(14-9)15-3-2-8(7-16)10(17)6-15/h4-5,8,10,16-17H,2-3,6-7H2,1H3/t8-,10-/m1/s1
• InChIKey: YWWGNDVLRKBYCM-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate
• 别名: methyl 6-[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-2-pyrazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.4369545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8249574
• LogD (pH = 7.4): -0.82495695
• Log P: -0.8249569
• 摩尔折射率: 67.9446 cm^3
• 极化性: 25.778992 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: -0.12
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4