6-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 321917
• 分子式: C25H29F3N2O3
• 平均质量: 462.5045696
• 单一同位素质量: 462.21302746
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(Cc1cc(c(cc1)O)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC2(CC1)CC2C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O3/c1-2-33-22-13-18(6-7-21(22)31)16-30-10-8-24(9-11-30)14-20(24)23(32)29-15-17-4-3-5-19(12-17)25(26,27)28/h3-7,12-13,20,31H,2,8-11,14-16H2,1H3,(H,29,32)
• InChIKey: BFBCSEMJIOVHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-ethoxy-4-hydroxybenzyl)-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.925231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3891954
• LogD (pH = 7.4): 3.161925
• Log P: 3.9119592
• 摩尔折射率: 120.702 cm^3
• 极化性: 45.577614 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5