7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 569983
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(sc(c2C)C)ncnc1N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-10(2)22-13-11(9)12(16-8-17-13)19-5-4-15(7-19)6-18(3)14(20)21-15/h8H,4-7H2,1-3H3
• InChIKey: JDILUKLTLHMIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methyl-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): 2.7084653
• LogD (pH = 7.4): 2.7201307
• Log P: 2.7202816
• 摩尔折射率: 85.2557 cm^3
• 极化性: 32.091602 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: 1.62
• LOG S: -2.9
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1