8-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 587040
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCc1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C19H28N4O4/c1-3-4-14(2)23-13-19(27-18(23)26)9-11-22(12-10-19)17(25)8-6-15-5-7-16(24)21-20-15/h5,7,14H,3-4,6,8-13H2,1-2H3,(H,21,24)
• InChIKey: AZVPKBWJGYRXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-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): 0.53407997
• LogD (pH = 7.4): 0.5337805
• Log P: 0.5340841
• 摩尔折射率: 100.5052 cm^3
• 极化性: 38.409855 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6