7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 380841
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1[nH]c(c(c1C)CCCN1C(=O)CCC2(C1)COCC2)C
• Canonical SMILES: O=C1CCC2(CN1CCCc1c(C)n[nH]c1C)CCOC2
• InChI: InChI=1S/C16H25N3O2/c1-12-14(13(2)18-17-12)4-3-8-19-10-16(6-5-15(19)20)7-9-21-11-16/h3-11H2,1-2H3,(H,17,18)
• InChIKey: NYRVFMMAWLDLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8098048
• LogD (pH = 7.4): 0.8132065
• Log P: 0.81325006
• 摩尔折射率: 82.8168 cm^3
• 极化性: 31.370173 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.46
• LOG S: -3.23
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4