5-hydroxy-6-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 653169
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(cc1=O)O)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C20H25N3O4/c1-12(2)20(27)11-22(10-14(20)4)19(26)18-16(24)9-17(25)23(21-18)15-7-5-13(3)6-8-15/h5-9,12,14,24,27H,10-11H2,1-4H3/t14-,20-/m1/s1
• InChIKey: AESWVXDFHFCYPU-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-hydroxy-6-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyridazin-3-one
• 别名: 5-hydroxy-6-{[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]carbonyl}-2-(4-methylphenyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 5.621565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1124234
• LogD (pH = 7.4): 0.57884187
• Log P: 2.356833
• 摩尔折射率: 102.4399 cm^3
• 极化性: 38.725494 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.69
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3