1-[(2-fluorophenyl)methoxy]-8-[2-(4-methylphenoxy)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 318743
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: N1(C2(CCN(C(=O)COc3ccc(cc3)C)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F
• InChI: InChI=1S/C24H27FN2O4/c1-18-6-8-20(9-7-18)30-17-23(29)26-14-12-24(13-15-26)11-10-22(28)27(24)31-16-19-4-2-3-5-21(19)25/h2-9H,10-17H2,1H3
• InChIKey: PPVKPUVGOHRYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-[2-(4-methylphenoxy)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-[2-(4-methylphenoxy)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-[(4-methylphenoxy)acetyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.585426
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.870139
• LogD (pH = 7.4): 2.870139
• Log P: 2.870139
• 摩尔折射率: 113.949 cm^3
• 极化性: 43.957474 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.73
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6