1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 853000
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C2(CCN(c3ncccn3)CC2)CCC1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C17H23N5O/c1-14-12-15(23-20-14)13-22-9-2-4-17(22)5-10-21(11-6-17)16-18-7-3-8-19-16/h3,7-8,12H,2,4-6,9-11,13H2,1H3
• InChIKey: PJKOGFCHBQMSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(3-methyl-5-isoxazolyl)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): -1.6395677
• LogD (pH = 7.4): 0.087471776
• Log P: 1.3333274
• 摩尔折射率: 90.5022 cm^3
• 极化性: 33.663715 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 1.87
• LOG S: -2.08
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3