8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 339153
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=O)OC2(CCN(Cc3cnc(nc3)C3CCCCC3)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-17-23-13-18(24-17)6-8-21(9-7-18)12-14-10-19-16(20-11-14)15-4-2-1-3-5-15/h10-11,15H,1-9,12-13H2
• InChIKey: WVCHDAXXEIVGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33629784
• LogD (pH = 7.4): 1.4536688
• Log P: 2.455417
• 摩尔折射率: 89.5116 cm^3
• 极化性: 35.056953 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.7
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3