8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 318368
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1C(=O)OCC1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C17H27N3O5/c1-3-4-13(2)20-12-17(25-16(20)23)5-7-18(8-6-17)14(21)11-19-9-10-24-15(19)22/h13H,3-12H2,1-2H3
• InChIKey: SFPBSWWGGIIBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.386526
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34893224
• LogD (pH = 7.4): 0.34893224
• Log P: 0.34893224
• 摩尔折射率: 89.173 cm^3
• 极化性: 34.986668 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5