3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 761854
• 分子式: C12H15N3O3S2
• 平均质量: 313.3958
• 单一同位素质量: 313.05548336
• SMILES: c1(nc(sc1)SC)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C12H15N3O3S2/c1-14-6-12(18-11(14)17)3-4-15(7-12)9(16)8-5-20-10(13-8)19-2/h5H,3-4,6-7H2,1-2H3
• InChIKey: AAABBXMHJNZTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1936241
• LogD (pH = 7.4): 1.1936241
• Log P: 1.1936241
• 摩尔折射率: 76.3995 cm^3
• 极化性: 29.3607 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2