8-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 461446
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(nc(cc1N1CCC2(OC(=O)OC2)CC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C18H26N4O3/c1-2-14-12-15(20-16(19-14)22-8-4-3-5-9-22)21-10-6-18(7-11-21)13-24-17(23)25-18/h12H,2-11,13H2,1H3
• InChIKey: XIKPCJVBHDISSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6899422
• LogD (pH = 7.4): 3.0153103
• Log P: 3.352059
• 摩尔折射率: 95.6194 cm^3
• 极化性: 35.831947 Å^3
• 极化表面积: 67.79 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: 2.65
• LOG S: -3.99
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3