3-methyl-7-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 737101
• 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)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H16N4O2S/c1-9-15-10-3-6-21-11(10)12(16-9)18-5-4-14(8-18)7-17(2)13(19)20-14/h3,6H,4-5,7-8H2,1-2H3
• InChIKey: MCACXRPVZHYQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0269077
• LogD (pH = 7.4): 2.1413605
• Log P: 2.1430361
• 摩尔折射率: 79.458 cm^3
• 极化性: 30.977684 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.17
• LOG S: -3.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1