8-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 731382
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-10(2)22-13-11(9)12(17-8-18-13)19-5-3-15(4-6-19)7-16-14(20)21-15/h8H,3-7H2,1-2H3,(H,16,20)
• InChIKey: NOFNLOKLRMUXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.760076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5495112
• LogD (pH = 7.4): 2.556474
• Log P: 2.5565653
• 摩尔折射率: 85.2244 cm^3
• 极化性: 32.0922 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: 1.82
• LOG S: -3.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1