N-{1-oxaspiro[4.4]nonan-3-yl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 393785
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: O1C2(CC(NC(=O)CCc3cnccc3)C1)CCCC2
• Canonical SMILES: O=C(NC1COC2(C1)CCCC2)CCc1cccnc1
• InChI: InChI=1S/C16H22N2O2/c19-15(6-5-13-4-3-9-17-11-13)18-14-10-16(20-12-14)7-1-2-8-16/h3-4,9,11,14H,1-2,5-8,10,12H2,(H,18,19)
• InChIKey: NVVJHCDAPNWZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-3-(pyridin-3-yl)propanamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.40017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3424089
• LogD (pH = 7.4): 1.4329985
• Log P: 1.4343207
• 摩尔折射率: 76.4415 cm^3
• 极化性: 30.128113 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.61
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4