N-({8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 396659
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(cc3)OCC)CC2)CC1)C1OCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H34N2O4/c1-2-27-19-7-5-18(6-8-19)17-25-13-11-23(12-14-25)10-9-20(29-23)16-24-22(26)21-4-3-15-28-21/h5-8,20-21H,2-4,9-17H2,1H3,(H,24,26)
• InChIKey: IHIYLARYSIQVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-{[8-(4-ethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.294713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99782133
• LogD (pH = 7.4): 0.74095434
• Log P: 1.9297936
• 摩尔折射率: 112.5221 cm^3
• 极化性: 44.24375 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: 2.65
• LOG S: -3.77
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5