1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 790770
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(CN2C3(CCN(c4ncccn4)CC3)CCC2)coc1C
• Canonical SMILES: Cc1occ(n1)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C17H23N5O/c1-14-20-15(13-23-14)12-22-9-2-4-17(22)5-10-21(11-6-17)16-18-7-3-8-19-16/h3,7-8,13H,2,4-6,9-12H2,1H3
• InChIKey: QERLJPRNFQXTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(2-methyl-1,3-oxazol-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): -1.3001254
• LogD (pH = 7.4): 0.4499446
• Log P: 1.0638387
• 摩尔折射率: 89.2191 cm^3
• 极化性: 33.662884 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: 1.5
• LOG S: -1.76
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3