1-{2,7-diazaspiro[4.5]decan-7-yl}-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 352449
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)COc2cnccc2)CC2(CNCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)COc1cccnc1
• InChI: InChI=1S/C15H21N3O2/c19-14(10-20-13-3-1-6-16-9-13)18-8-2-4-15(12-18)5-7-17-11-15/h1,3,6,9,17H,2,4-5,7-8,10-12H2
• InChIKey: GMAWASUWUWARMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-(pyridin-3-yloxy)ethanone
• 别名: 7-[(pyridin-3-yloxy)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.578558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4244206
• LogD (pH = 7.4): -3.2129636
• Log P: -0.118970685
• 摩尔折射率: 75.5514 cm^3
• 极化性: 29.803812 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3