7-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 597672
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C14H18N4O4/c19-11-4-2-10(16-17-11)3-5-12(20)18-7-1-6-14(9-18)8-15-13(21)22-14/h2,4H,1,3,5-9H2,(H,15,21)(H,17,19)
• InChIKey: ICUWRXSPDJXYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.501132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97266734
• LogD (pH = 7.4): -0.9729678
• Log P: -0.9726631
• 摩尔折射率: 77.0953 cm^3
• 极化性: 29.273151 Å^3
• 极化表面积: 100.1 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: 2
• Log P: -0.81
• LOG S: -2.05
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3