2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 335398
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c12c(c(c(s1)C(=O)N1CC3(C(=O)NCCC3)CC1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C16H18N4O3S/c1-9-10-12(21)18-8-19-13(10)24-11(9)14(22)20-6-4-16(7-20)3-2-5-17-15(16)23/h8H,2-7H2,1H3,(H,17,23)(H,18,19,21)
• InChIKey: BZONYDLODKQQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.789001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3432202
• LogD (pH = 7.4): 0.34170103
• Log P: 0.34326592
• 摩尔折射率: 90.5784 cm^3
• 极化性: 32.90404 Å^3
• 极化表面积: 90.87 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: 2
• Log P: -0.95
• LOG S: -2.23
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 1