2-(3-methoxypropyl)-8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 712174
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(CC(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)nonc1C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H26N4O4/c1-13-14(19-25-18-13)10-15(22)20-7-4-17(5-8-20)11-16(23)21(12-17)6-3-9-24-2/h3-12H2,1-2H3
• InChIKey: XOQUUNKGTHDVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1895721
• LogD (pH = 7.4): -1.1895717
• Log P: -1.1895717
• 摩尔折射率: 92.0413 cm^3
• 极化性: 34.748444 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.75
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6