3-ethyl-8-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 430331
• 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)Cn1nccc1C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C15H22N4O3/c1-3-17-11-15(22-14(17)21)5-8-18(9-6-15)13(20)10-19-12(2)4-7-16-19/h4,7H,3,5-6,8-11H2,1-2H3
• InChIKey: LUSKFKBJYIIKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-(5-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.29921943
• LogD (pH = 7.4): -0.29890072
• Log P: -0.29889664
• 摩尔折射率: 91.8264 cm^3
• 极化性: 30.876114 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: 1.05
• LOG S: -2.33
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3