1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 836609
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1([nH]nc(c1)CN1C2(CCN(c3ncccn3)CC2)CCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCC21CCN(CC2)c1ncccn1)(C)C
• InChI: InChI=1S/C20H30N6/c1-19(2,3)17-14-16(23-24-17)15-26-11-4-6-20(26)7-12-25(13-8-20)18-21-9-5-10-22-18/h5,9-10,14H,4,6-8,11-13,15H2,1-3H3,(H,23,24)
• InChIKey: VOUVHHDDGIFLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.914841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.381947
• LogD (pH = 7.4): 2.135904
• Log P: 2.768124
• 摩尔折射率: 106.2998 cm^3
• 极化性: 40.007324 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 3.34
• LOG S: -3.63
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4