N-({8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 481690
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(Cc2cc(c(cc2)OC)OCC)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)CCC(O2)CNC(=O)C
• InChI: InChI=1S/C21H32N2O4/c1-4-26-20-13-17(5-6-19(20)25-3)15-23-11-9-21(10-12-23)8-7-18(27-21)14-22-16(2)24/h5-6,13,18H,4,7-12,14-15H2,1-3H3,(H,22,24)
• InChIKey: PQMMSQYOKHETIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-{[8-(3-ethoxy-4-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.752426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.484768
• LogD (pH = 7.4): 0.27735144
• Log P: 1.3284901
• 摩尔折射率: 105.2456 cm^3
• 极化性: 41.274998 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4