N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 325471
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: N1(Cc2c(F)cccc2)CCC2(OC(CNC(=O)COc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C25H31FN2O4/c1-30-22-8-4-5-9-23(22)31-18-24(29)27-16-20-10-11-25(32-20)12-14-28(15-13-25)17-19-6-2-3-7-21(19)26/h2-9,20H,10-18H2,1H3,(H,27,29)
• InChIKey: CDBGMTIWSBMVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.814229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.042534597
• LogD (pH = 7.4): 1.7168007
• Log P: 2.788959
• 摩尔折射率: 120.2123 cm^3
• 极化性: 46.85213 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.46
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7