6-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 314065
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-6-8-23-15(10)11-5-7-19(9-13(11)20)16(22)12-3-4-14(21)18(2)17-12/h3-4,6,8,11,13,20H,5,7,9H2,1-2H3/t11-,13-/m1/s1
• InChIKey: WOWFPKNOSYZHGG-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.361615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2273241
• LogD (pH = 7.4): 1.2273241
• Log P: 1.2273242
• 摩尔折射率: 88.801 cm^3
• 极化性: 33.131123 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.71
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2