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

• ChemBase编号: 856549
• 分子式: C13H17N3O3S2
• 平均质量: 327.42238
• 单一同位素质量: 327.07113342
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CSc1nc(cs1)C)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CSc1scc(n1)C
• InChI: InChI=1S/C13H17N3O3S2/c1-9-5-20-11(14-9)21-6-10(17)16-4-3-13(8-16)7-15(2)12(18)19-13/h5H,3-4,6-8H2,1-2H3
• InChIKey: QBGILHQUYXIAQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.730463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44817045
• LogD (pH = 7.4): 0.44820997
• Log P: 0.44821048
• 摩尔折射率: 80.339 cm^3
• 极化性: 31.296026 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.79
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3