N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase编号: 326429
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c1(CC(=O)NCC2OC3(CCN(Cc4ccccc4)CC3)CC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1)OC
• InChI: InChI=1S/C26H34N2O4/c1-30-22-8-9-24(31-2)21(16-22)17-25(29)27-18-23-10-11-26(32-23)12-14-28(15-13-26)19-20-6-4-3-5-7-20/h3-9,16,23H,10-15,17-19H2,1-2H3,(H,27,29)
• InChIKey: LLLBQGCYKXGTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC传统名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2,5-dimethoxyphenyl)acetamide
• 别名: N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.35218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20669344
• LogD (pH = 7.4): 1.5038403
• Log P: 2.806022
• 摩尔折射率: 125.2189 cm^3
• 极化性: 49.020332 Å^3
• 极化表面积: 60.03 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: 4.48
• LOG S: -4.9
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6