6-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-5-hydroxy-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 442009
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1nn(c2ccc(cc2)C)c(=O)cc1O
• InChI: InChI=1S/C17H20N4O4/c1-10-2-4-11(5-3-10)21-15(24)8-13(22)16(19-21)17(25)20-7-6-12(18)14(23)9-20/h2-5,8,12,14,22-23H,6-7,9,18H2,1H3/t12-,14-/m1/s1
• InChIKey: FQDOANXKGVVMNU-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-5-hydroxy-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-5-hydroxy-2-(4-methylphenyl)pyridazin-3-one
• 别名: 6-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]carbonyl}-5-hydroxy-2-(4-methylphenyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 5.5099134
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5184102
• LogD (pH = 7.4): -2.2890327
• Log P: -2.2934752
• 摩尔折射率: 92.0097 cm^3
• 极化性: 34.75383 Å^3
• 极化表面积: 119.46 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: 6
• 质子供体: 3
• Log P: -1.34
• LOG S: -1.88
• 极化表面积: 121.68 Å^2
• 可自由旋转的化学键: 2