N-[2-(3-methylpyridin-2-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 841541
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCc1ncccc1C
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C18H24N2O3/c1-13-6-5-10-19-15(13)7-11-20-17(22)14-12-16(21)23-18(14)8-3-2-4-9-18/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,20,22)
• InChIKey: UDMKJNNEKIJOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpyridin-2-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[2-(3-methylpyridin-2-yl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[2-(3-methyl-2-pyridinyl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.442706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8755057
• LogD (pH = 7.4): 2.0047343
• Log P: 2.0066826
• 摩尔折射率: 85.6908 cm^3
• 极化性: 33.818905 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.73
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4