8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 638457
• 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)Cc1cc(c(cc1)O)F)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H21FN2O3/c1-19-11-17(10-16(19)23)4-6-20(7-5-17)15(22)9-12-2-3-14(21)13(18)8-12/h2-3,8,21H,4-7,9-11H2,1H3
• InChIKey: RXTDNQTZLJLEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-fluoro-4-hydroxyphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52998096
• LogD (pH = 7.4): 0.49006587
• Log P: 0.5305149
• 摩尔折射率: 83.7396 cm^3
• 极化性: 31.87377 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2