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

• ChemBase编号: 826083
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H25N3O4/c1-12-11-20(16(22)14-3-4-15(21)19(2)18-14)8-7-17(12,23)13-5-9-24-10-6-13/h3-4,12-13,23H,5-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: ZQXFGWIQROCSJV-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.271367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33027932
• LogD (pH = 7.4): -0.33027923
• Log P: -0.33027917
• 摩尔折射率: 90.0684 cm^3
• 极化性: 34.133617 Å^3
• 极化表面积: 82.44 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: 1
• Log P: -1.35
• LOG S: -1.8
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2