8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 425462
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H16N4O2S/c1-9-16-10-2-7-21-11(10)12(17-9)18-5-3-14(4-6-18)8-15-13(19)20-14/h2,7H,3-6,8H2,1H3,(H,15,19)
• InChIKey: IEJMGOAPTFUJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.774202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9083924
• LogD (pH = 7.4): 1.9795157
• Log P: 1.9805048
• 摩尔折射率: 79.4267 cm^3
• 极化性: 30.978056 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1