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

• ChemBase编号: 590062
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C17H24N4O4/c1-13-3-4-14(23)21(18-13)11-15(24)20-8-6-17(12-20)5-2-7-19(9-10-22)16(17)25/h3-4,22H,2,5-12H2,1H3
• InChIKey: SHDVGNIQJDMSBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.693022
• LogD (pH = 7.4): -1.6930217
• Log P: -1.6930217
• 摩尔折射率: 91.9395 cm^3
• 极化性: 34.680965 Å^3
• 极化表面积: 93.52 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: 1
• Log P: -1.92
• LOG S: -1.41
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4