9-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 537508
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H27N3O/c1-22-15-18(19(21-22)17-5-3-2-4-6-17)16-23-11-7-20(8-12-23)9-13-24-14-10-20/h2-6,15H,7-14,16H2,1H3
• InChIKey: VMDMEPAPIGXSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14514646
• LogD (pH = 7.4): 1.9022148
• Log P: 2.9904943
• 摩尔折射率: 108.9833 cm^3
• 极化性: 39.06321 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.44
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3