2-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 227256
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: N1(C(=O)C2(CC1=O)CCCC2)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CN1C(=O)CC2(C1=O)CCCC2
• InChI: InChI=1S/C23H30N2O5/c1-29-18-6-4-17(5-7-18)23(10-12-30-13-11-23)16-24-19(26)15-25-20(27)14-22(21(25)28)8-2-3-9-22/h4-7H,2-3,8-16H2,1H3,(H,24,26)
• InChIKey: GSLNBNDZGCZBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164283166
• PubChem CID: 71754387

理论计算性质

• Acid pKa: 15.266108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4252536
• LogD (pH = 7.4): 1.4252536
• Log P: 1.4252536
• 摩尔折射率: 110.7067 cm^3
• 极化性: 43.339836 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds