6-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-5-hydroxy-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 785561
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1nn(c(=O)cc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O5/c1-11-2-4-14(5-3-11)23-18(27)8-17(26)19(21-23)20(28)22-9-12-6-15(24)16(25)7-13(12)10-22/h2-5,8,12-13,15-16,24-26H,6-7,9-10H2,1H3/t12-,13+,15-,16-/m0/s1
• InChIKey: FSGZPKIYDXRGAG-XRGAULLZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-5-hydroxy-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-5-hydroxy-2-(4-methylphenyl)pyridazin-3-one
• 别名: 6-{[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-5-hydroxy-2-(4-methylphenyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 5.4884458
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.24412744
• LogD (pH = 7.4): -1.35566
• Log P: 0.55087
• 摩尔折射率: 102.4458 cm^3
• 极化性: 38.662045 Å^3
• 极化表面积: 113.67 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: -0.77
• LOG S: -2.66
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 2