6-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 586053
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C14H21N3O4/c1-2-14(21)7-8-17(9-11(14)18)13(20)6-4-10-3-5-12(19)16-15-10/h3,5,11,18,21H,2,4,6-9H2,1H3,(H,16,19)/t11-,14-/m1/s1
• InChIKey: DAQFQXABACHRMJ-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.50225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4007654
• LogD (pH = 7.4): -1.4010653
• Log P: -1.4007614
• 摩尔折射率: 76.9299 cm^3
• 极化性: 29.289928 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.11
• LOG S: -1.72
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4