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

• ChemBase编号: 400783
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H24N4O4/c22-11-10-20-8-1-6-17(16(20)25)7-9-21(12-17)15(24)5-3-13-2-4-14(23)19-18-13/h2,4,22H,1,3,5-12H2,(H,19,23)
• InChIKey: YLLQBKLBSVXFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5698227
• LogD (pH = 7.4): -1.5701219
• Log P: -1.5698184
• 摩尔折射率: 91.8515 cm^3
• 极化性: 34.680965 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.76
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5