1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 647441
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H27N3O3/c1-22-15-5-3-11-23-17(15)7-9-20(10-8-17)16(21)6-2-4-14-12-18-19-13-14/h12-13,15H,2-11H2,1H3,(H,18,19)
• InChIKey: JWBFVTRAJMCKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 5-methoxy-9-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7481249
• LogD (pH = 7.4): 0.74826694
• Log P: 0.7482688
• 摩尔折射率: 88.4904 cm^3
• 极化性: 34.076096 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.67
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5