3,6-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 546066
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12c(c(nc(n1)C)NC1CC3(OC1)CCCCC3)c(no2)C
• Canonical SMILES: Cc1nc(NC2COC3(C2)CCCCC3)c2c(n1)onc2C
• InChI: InChI=1S/C16H22N4O2/c1-10-13-14(17-11(2)18-15(13)22-20-10)19-12-8-16(21-9-12)6-4-3-5-7-16/h12H,3-9H2,1-2H3,(H,17,18,19)
• InChIKey: MBAZZSXVZVYJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-1-oxaspiro[4.5]dec-3-ylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.773282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1935198
• LogD (pH = 7.4): 2.1936738
• Log P: 2.1936758
• 摩尔折射率: 84.6817 cm^3
• 极化性: 31.87706 Å^3
• 极化表面积: 73.07 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: 2.04
• LOG S: -4.53
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 2