4-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 657092
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C17H25N3O5/c1-11-10-20(5-4-17(11,24)13-2-6-25-7-3-13)15(22)9-12-8-14(21)18-19-16(12)23/h8,11,13,24H,2-7,9-10H2,1H3,(H,18,21)(H,19,23)/t11-,17+/m1/s1
• InChIKey: QBLFWIQOSAQKOY-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.213903
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9107425
• LogD (pH = 7.4): -1.9113251
• Log P: -1.910735
• 摩尔折射率: 90.2143 cm^3
• 极化性: 34.66838 Å^3
• 极化表面积: 107.97 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: 3
• Log P: -0.34
• LOG S: -2.78
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 3