8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 821426
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC2(OCCC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H29N3O/c1-3-9-20-15(2)16(13-18-20)14-19-10-4-6-17(8-11-19)7-5-12-21-17/h13H,3-12,14H2,1-2H3
• InChIKey: ZDFBGLFOADTADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6899748
• LogD (pH = 7.4): 1.0511459
• Log P: 2.2295094
• 摩尔折射率: 98.4771 cm^3
• 极化性: 33.516098 Å^3
• 极化表面积: 30.29 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: 2.95
• LOG S: -2.84
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4