8-[2-(3-fluorophenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 682063
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COc1cc(F)ccc1)CC2)C
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C17H21FN2O3/c1-19-12-17(10-15(19)21)5-7-20(8-6-17)16(22)11-23-14-4-2-3-13(18)9-14/h2-4,9H,5-8,10-12H2,1H3
• InChIKey: AQMUNQTYRVHSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-fluorophenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3-fluorophenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-fluorophenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.586239
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5166438
• LogD (pH = 7.4): 0.516644
• Log P: 0.516644
• 摩尔折射率: 82.9989 cm^3
• 极化性: 31.945164 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3