2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 830341
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(=O)C2(CN(Cc3nc(on3)C)CC2)CCCN1C1CCOCC1
• Canonical SMILES: Cc1onc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-13-18-15(19-24-13)11-20-8-6-17(12-20)5-2-7-21(16(17)22)14-3-9-23-10-4-14/h14H,2-12H2,1H3
• InChIKey: XFUYBYGIOOKNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1904695
• LogD (pH = 7.4): 0.1768897
• Log P: 0.32342947
• 摩尔折射率: 90.2566 cm^3
• 极化性: 34.27863 Å^3
• 极化表面积: 71.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.99
• 极化表面积: 71.7 Å^2