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

• ChemBase编号: 362834
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: N1(Cc2cc(c(cc2)O)OCC)CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C21H32N2O5/c1-3-27-19-12-16(4-5-18(19)24)14-23-10-8-21(9-11-23)7-6-17(28-21)13-22-20(25)15-26-2/h4-5,12,17,24H,3,6-11,13-15H2,1-2H3,(H,22,25)
• InChIKey: KGYPKPNIQWWOPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.931178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8053879
• LogD (pH = 7.4): -0.04476394
• Log P: 0.85826397
• 摩尔折射率: 107.2167 cm^3
• 极化性: 41.91193 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.07
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 5