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

• ChemBase编号: 371652
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: c1(c(c(OCC)ccc1)O)CN1CCC2(OC(CNC(=O)C3OCCC3)CC2)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H34N2O5/c1-2-28-19-6-3-5-17(21(19)26)16-25-12-10-23(11-13-25)9-8-18(30-23)15-24-22(27)20-7-4-14-29-20/h3,5-6,18,20,26H,2,4,7-16H2,1H3,(H,24,27)
• InChIKey: NVRDWFZHKXBRBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.657894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6483241
• LogD (pH = 7.4): -0.15366176
• Log P: 0.90664136
• 摩尔折射率: 114.503 cm^3
• 极化性: 44.86433 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.52
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 5