3-methyl-7-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 374750
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CSc1[nH]c(=O)cc(n1)C)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H18N4O4S/c1-9-5-10(19)16-12(15-9)23-6-11(20)18-4-3-14(8-18)7-17(2)13(21)22-14/h5H,3-4,6-8H2,1-2H3,(H,15,16,19)
• InChIKey: QDTIVORUXOOMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5609975
• LogD (pH = 7.4): -0.57938874
• Log P: -0.560756
• 摩尔折射率: 85.337 cm^3
• 极化性: 32.36526 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.0
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3