7-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 349141
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C14H21N3O3/c1-19-8-12-6-11(15-16-12)7-17-9-14(3-2-13(17)18)4-5-20-10-14/h6H,2-5,7-10H2,1H3,(H,15,16)
• InChIKey: OQGJCLFIGJIVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

Provided by Chembridge

• Log P: -0.69
• LOG S: -2.49
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 74.642 cm^3
• 极化性: 28.569458 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.775916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37369978
• LogD (pH = 7.4): -0.37367988
• Log P: -0.37366158