3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 532776
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2CC3(COCC3)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C20H22N2O3/c23-18-16(7-8-17(21-18)15-5-2-1-3-6-15)19(24)22-11-4-9-20(13-22)10-12-25-14-20/h1-3,5-8H,4,9-14H2,(H,21,23)
• InChIKey: OZVRPGONVGEAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-6-phenyl-1H-pyridin-2-one
• 别名: 3-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-6-phenylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.109157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.024571
• LogD (pH = 7.4): 1.0238304
• Log P: 1.0245813
• 摩尔折射率: 97.2243 cm^3
• 极化性: 36.620743 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.87
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2