3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 494489
• 分子式: C13H17N3O3S2
• 平均质量: 327.42238
• 单一同位素质量: 327.07113342
• SMILES: c1(nc(sc1)SC)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H17N3O3S2/c1-15-7-13(19-12(15)18)4-3-5-16(8-13)10(17)9-6-21-11(14-9)20-2/h6H,3-5,7-8H2,1-2H3
• InChIKey: AEXAQBVVTGVWTN-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[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7109867
• LogD (pH = 7.4): 1.7109869
• Log P: 1.7109869
• 摩尔折射率: 81.0441 cm^3
• 极化性: 31.182625 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: 0.08
• LOG S: -2.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2