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

• ChemBase编号: 461509
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n1c(cc(nc1N)N1CCC2(OC(=O)NC2)CC1)N1CCOCC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C15H22N6O3/c16-13-18-11(9-12(19-13)21-5-7-23-8-6-21)20-3-1-15(2-4-20)10-17-14(22)24-15/h9H,1-8,10H2,(H,17,22)(H2,16,18,19)
• InChIKey: BLEXVGQSHOZRTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466513
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.77070045
• LogD (pH = 7.4): 0.38626072
• Log P: 0.48765716
• 摩尔折射率: 90.2972 cm^3
• 极化性: 32.72988 Å^3
• 极化表面积: 105.84 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: 0.21
• LOG S: -3.13
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 2