3-methyl-7-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 827682
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1n[nH]c(=O)cc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C14H18N4O4/c1-17-8-14(22-13(17)21)6-7-18(9-14)12(20)5-3-10-2-4-11(19)16-15-10/h2,4H,3,5-9H2,1H3,(H,16,19)
• InChIKey: DNXFXIWNVLDTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2663537
• LogD (pH = 7.4): -1.2666533
• Log P: -1.2663497
• 摩尔折射率: 77.3474 cm^3
• 极化性: 29.273151 Å^3
• 极化表面积: 91.31 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: 1
• Log P: -1.44
• LOG S: -1.51
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3