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

• ChemBase编号: 314611
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(c(cc3)O)OCC)CC2)CC1)c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-2-30-23-16-19(8-9-22(23)28)18-27-14-12-25(13-15-27)11-10-21(31-25)17-26-24(29)20-6-4-3-5-7-20/h3-9,16,21,28H,2,10-15,17-18H2,1H3,(H,26,29)
• InChIKey: FGVRGRQLQIVSIV-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)benzamide
• IUPAC传统名: N-({8-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: N-{[8-(3-ethoxy-4-hydroxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.931176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22290793
• LogD (pH = 7.4): 1.9835321
• Log P: 2.8865597
• 摩尔折射率: 121.4338 cm^3
• 极化性: 46.892284 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 3.01
• LOG S: -5.7
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5