4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 754619
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1([nH]nc(c1)CN1CC2(OCC1)CNCCOC2)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCOC2(C1)CNCCOC2)(C)C
• InChI: InChI=1S/C16H28N4O2/c1-15(2,3)14-8-13(18-19-14)9-20-5-7-22-16(11-20)10-17-4-6-21-12-16/h8,17H,4-7,9-12H2,1-3H3,(H,18,19)
• InChIKey: OSEAOTDPKBIHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 13.915033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1773508
• LogD (pH = 7.4): -0.7781075
• Log P: 0.94748735
• 摩尔折射率: 86.7425 cm^3
• 极化性: 33.976677 Å^3
• 极化表面积: 62.41 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: 2
• Log P: 1.54
• LOG S: -1.76
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 3