4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}butan-1-one

• ChemBase编号: 508883
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H27N3O2/c1-14-13-15(2)20(18-14)9-3-5-16(21)19-10-7-17(8-11-19)6-4-12-22-17/h13H,3-12H2,1-2H3
• InChIKey: LOEFECWGHIFDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}butan-1-one
• 别名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6637946
• LogD (pH = 7.4): 0.6668177
• Log P: 0.6668564
• 摩尔折射率: 97.7633 cm^3
• 极化性: 33.20912 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4