5-hydroxy-6-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 740905
• 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)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(cc1=O)O)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C20H25N3O4/c1-13-5-7-14(8-6-13)23-16(25)11-15(24)17(21-23)18(26)22-10-9-20(4,27)19(2,3)12-22/h5-8,11,24,27H,9-10,12H2,1-4H3/t20-/m0/s1
• InChIKey: DOTXAEZDVWMEHE-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.623758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7781626
• LogD (pH = 7.4): 0.2457581
• Log P: 2.0216491
• 摩尔折射率: 102.6526 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2