1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 743693
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c(n(nc1)CCC)C)CN1C2(CCN(c3ncccn3)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C20H30N6/c1-3-11-26-17(2)18(15-23-26)16-25-12-4-6-20(25)7-13-24(14-8-20)19-21-9-5-10-22-19/h5,9-10,15H,3-4,6-8,11-14,16H2,1-2H3
• InChIKey: HYFIBNINPNWOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79596746
• LogD (pH = 7.4): 0.7817139
• Log P: 2.4241624
• 摩尔折射率: 117.9169 cm^3
• 极化性: 39.926807 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.36
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5