8-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 435716
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C17H25N5O2/c1-12-20-14(13-2-6-18-7-3-13)10-15(21-12)22-8-4-17(5-9-22)11-19-16(23)24-17/h10,13,18H,2-9,11H2,1H3,(H,19,23)
• InChIKey: WBBSEBNPKCIYBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.569723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.490548
• LogD (pH = 7.4): -1.5465599
• Log P: 0.9510484
• 摩尔折射率: 91.4817 cm^3
• 极化性: 34.728348 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.16
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2