9-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 667102
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC2(OCC1)CCCC2
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCOC2(C1)CCCC2)C
• InChI: InChI=1S/C16H25N3O/c1-3-8-19-12-15(14(2)17-19)11-18-9-10-20-16(13-18)6-4-5-7-16/h3,12H,1,4-11,13H2,2H3
• InChIKey: VRGAUQQPIRLVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-6-oxa-9-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): 0.46065992
• LogD (pH = 7.4): 2.0085087
• Log P: 2.2650928
• 摩尔折射率: 92.6356 cm^3
• 极化性: 31.512043 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: 1.93
• LOG S: -1.85
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4