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

• ChemBase编号: 390301
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(c(cc3)O)OCC)CC2)CC1)C(C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC2(CC1)CCC(O2)CNC(=O)C(C)C
• InChI: InChI=1S/C22H34N2O4/c1-4-27-20-13-17(5-6-19(20)25)15-24-11-9-22(10-12-24)8-7-18(28-22)14-23-21(26)16(2)3/h5-6,13,16,18,25H,4,7-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: PLOJLGDOKNMGBB-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-methylpropanamide
• IUPAC传统名: N-({8-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• 别名: N-{[8-(3-ethoxy-4-hydroxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.93118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38774428
• LogD (pH = 7.4): 1.3728797
• Log P: 2.2759078
• 摩尔折射率: 109.9647 cm^3
• 极化性: 43.0435 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: 2.12
• LOG S: -4.32
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4