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

• ChemBase编号: 446782
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(N2CCC3(OC(=O)NC3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C12H16N4O3/c1-18-10-6-9(14-8-15-10)16-4-2-12(3-5-16)7-13-11(17)19-12/h6,8H,2-5,7H2,1H3,(H,13,17)
• InChIKey: JNMIRFRTMYUDDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.222785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52040994
• LogD (pH = 7.4): 0.58961713
• Log P: 0.59058243
• 摩尔折射率: 68.6109 cm^3
• 极化性: 25.626856 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 0.61
• LOG S: -1.65
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2