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

• ChemBase编号: 540959
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H22N4O2/c1-11-9-13(12-3-2-4-12)19-14(18-11)20-7-5-16(6-8-20)10-17-15(21)22-16/h9,12H,2-8,10H2,1H3,(H,17,21)
• InChIKey: FNKCDMPGAJDWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.594363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.666598
• LogD (pH = 7.4): 1.7244365
• Log P: 1.7252299
• 摩尔折射率: 82.6499 cm^3
• 极化性: 31.367386 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2