N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 529341
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C(=O)(NC1CC2(OC1)CCNCC2)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C15H21N3O2/c19-14(8-12-2-1-5-17-10-12)18-13-9-15(20-11-13)3-6-16-7-4-15/h1-2,5,10,13,16H,3-4,6-9,11H2,(H,18,19)
• InChIKey: RRKARIRZRYUZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-2-(pyridin-3-yl)acetamide
• 别名: N-1-oxa-8-azaspiro[4.5]dec-3-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.26862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.021489
• LogD (pH = 7.4): -3.2429843
• Log P: -0.7211916
• 摩尔折射率: 75.5837 cm^3
• 极化性: 29.815588 Å^3
• 极化表面积: 63.25 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: 2
• Log P: -0.96
• LOG S: -0.4
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3