N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 561095
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H22N2O3/c19-15(10-13-2-1-6-17-12-13)18-14-3-7-21-16(11-14)4-8-20-9-5-16/h1-2,6,12,14H,3-5,7-11H2,(H,18,19)
• InChIKey: NNGOCDMFAYVZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(pyridin-3-yl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.291954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42484632
• LogD (pH = 7.4): -0.34495097
• Log P: -0.34380397
• 摩尔折射率: 78.7682 cm^3
• 极化性: 30.833374 Å^3
• 极化表面积: 60.45 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: -0.44
• LOG S: -0.95
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3