3-methyl-8-[2-(1H-pyrazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 756254
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(n1nccc1)CC)CC2)C
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)OC(=O)N(C2)C)n1cccn1
• InChI: InChI=1S/C15H22N4O3/c1-3-12(19-8-4-7-16-19)13(20)18-9-5-15(6-10-18)11-17(2)14(21)22-15/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: ALRGAYQZQSFEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(1H-pyrazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(pyrazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[2-(1H-pyrazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23591621
• LogD (pH = 7.4): 0.23601939
• Log P: 0.23602071
• 摩尔折射率: 90.946 cm^3
• 极化性: 30.951412 Å^3
• 极化表面积: 67.67 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: 0.94
• LOG S: -2.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3