4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 331261
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H28N4O2/c1-16-10-17(2)18(19(11-16)24-6-3-4-22-24)12-23-7-9-26-20(14-23)13-21-5-8-25-15-20/h3-4,6,10-11,21H,5,7-9,12-15H2,1-2H3
• InChIKey: ORQYSGPKWBLIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7844087
• LogD (pH = 7.4): 0.42408785
• Log P: 2.2094352
• 摩尔折射率: 103.478 cm^3
• 极化性: 40.487682 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.99
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 3