{9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 705153
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c([nH]nc1C)C)CN1CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H28N4O/c1-12-15(13(2)19-18-12)10-20-7-4-16(5-8-20)3-6-17-9-14(16)11-21/h14,17,21H,3-11H2,1-2H3,(H,18,19)
• InChIKey: BFXOEGPCYXSQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.892088
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.2877607
• LogD (pH = 7.4): -3.8100755
• Log P: -0.18290289
• 摩尔折射率: 86.7267 cm^3
• 极化性: 33.12795 Å^3
• 极化表面积: 64.18 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: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -0.48
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 3