N-({8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 316658
• 分子式: C28H31FN2O4
• 平均质量: 478.5551432
• 单一同位素质量: 478.2267857
• SMILES: o1c(C(=O)NCC2OC3(CCN(Cc4ccc(F)cc4)CC3)CC2)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C28H31FN2O4/c1-33-23-8-4-21(5-9-23)25-10-11-26(34-25)27(32)30-18-24-12-13-28(35-24)14-16-31(17-15-28)19-20-2-6-22(29)7-3-20/h2-11,24H,12-19H2,1H3,(H,30,32)
• InChIKey: PREQPLRFSHWLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-{[8-(4-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.548728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8599707
• LogD (pH = 7.4): 2.6072044
• Log P: 3.7537029
• 摩尔折射率: 132.3253 cm^3
• 极化性: 51.9182 Å^3
• 极化表面积: 63.94 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: 3.95
• LOG S: -7.13
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6