3-(pentan-2-yl)-8-(pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 726126
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nnccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cccnn1)C
• InChI: InChI=1S/C17H24N4O3/c1-3-5-13(2)21-12-17(24-16(21)23)7-10-20(11-8-17)15(22)14-6-4-9-18-19-14/h4,6,9,13H,3,5,7-8,10-12H2,1-2H3
• InChIKey: ZHHAFAWJHSOSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-(pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-(pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(pyridazin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82535404
• LogD (pH = 7.4): 0.8253556
• Log P: 0.8253556
• 摩尔折射率: 89.8231 cm^3
• 极化性: 33.98078 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 0.57
• LOG S: -2.11
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4