2-(2-methylpropyl)-8-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 861485
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)C1CC(=O)OC21CCCC2)C
• InChI: InChI=1S/C21H32N2O4/c1-15(2)13-23-14-20(12-17(23)24)7-9-22(10-8-20)19(26)16-11-18(25)27-21(16)5-3-4-6-21/h15-16H,3-14H2,1-2H3
• InChIKey: BENGLRFNFIJMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(2-oxo-1-oxaspiro[4.4]non-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 18.267458
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1313602
• LogD (pH = 7.4): 1.1313612
• Log P: 1.1313612
• 摩尔折射率: 100.6177 cm^3
• 极化性: 39.70941 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3