3-methyl-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 765233
• 分子式: C14H16N2O5S
• 平均质量: 324.35224
• 单一同位素质量: 324.07799262
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C14H16N2O5S/c1-15-7-14(21-13(15)18)2-3-16(8-14)12(17)11-10-9(6-22-11)19-4-5-20-10/h6H,2-5,7-8H2,1H3
• InChIKey: SZLZMCGWLOPCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26252776
• LogD (pH = 7.4): 0.26252776
• Log P: 0.26252776
• 摩尔折射率: 77.1782 cm^3
• 极化性: 29.684214 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.37
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 1