{9-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 738839
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: C12(C(CN(CC1)CCc1c[nH]nc1)CO)CCN(CC2)C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C)CCc1c[nH]nc1
• InChI: InChI=1S/C16H28N4O/c1-19-7-3-16(4-8-19)5-9-20(12-15(16)13-21)6-2-14-10-17-18-11-14/h10-11,15,21H,2-9,12-13H2,1H3,(H,17,18)
• InChIKey: SOAAMEOXXDEYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {9-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.161531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.585707
• LogD (pH = 7.4): -4.1134663
• Log P: 0.15787476
• 摩尔折射率: 87.0352 cm^3
• 极化性: 33.212486 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -0.47
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4