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

• ChemBase编号: 837828
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(cc1=O)O)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C19H23N3O4/c1-12-4-6-14(7-5-12)22-16(24)10-15(23)17(20-22)18(25)21-9-8-19(3,26)13(2)11-21/h4-7,10,13,23,26H,8-9,11H2,1-3H3/t13-,19+/m1/s1
• InChIKey: DTFSYUPWKBEZIR-YJYMSZOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.5854793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2689898
• LogD (pH = 7.4): -0.28355968
• Log P: 1.5292975
• 摩尔折射率: 98.3097 cm^3
• 极化性: 36.89065 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: 0.72
• LOG S: -2.42
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2