1-[7-(hydroxymethyl)-9-(1,2,5-oxadiazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 332082
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)c2nonc2)CC(C2(CC1)CCN(C(=O)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)C(=O)c1nonc1
• InChI: InChI=1S/C15H22N4O4/c1-11(21)18-5-2-15(3-6-18)4-7-19(9-12(15)10-20)14(22)13-8-16-23-17-13/h8,12,20H,2-7,9-10H2,1H3
• InChIKey: JSJIIEPEADARPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-9-(1,2,5-oxadiazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-9-(1,2,5-oxadiazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: [9-acetyl-3-(1,2,5-oxadiazol-3-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8767849
• LogD (pH = 7.4): -1.8767848
• Log P: -1.8767848
• 摩尔折射率: 83.1917 cm^3
• 极化性: 30.915995 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -1.84
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 2