2-(4-methoxyphenoxy)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 349953
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: N1(C(=O)Cc2ccccc2)CCC2(OC(CNC(=O)COc3ccc(cc3)OC)CC2)CC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C26H32N2O5/c1-31-21-7-9-22(10-8-21)32-19-24(29)27-18-23-11-12-26(33-23)13-15-28(16-14-26)25(30)17-20-5-3-2-4-6-20/h2-10,23H,11-19H2,1H3,(H,27,29)
• InChIKey: OYODZXUACPVLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxy)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenoxy)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(4-methoxyphenoxy)-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.859406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.983018
• LogD (pH = 7.4): 1.983018
• Log P: 1.983018
• 摩尔折射率: 124.3764 cm^3
• 极化性: 48.714596 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.04
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7