9-[2-(5-fluoro-2-methylphenyl)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 360174
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(ccc(c1)F)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cc2cc(F)ccc2C)CCC1=O
• InChI: InChI=1S/C20H27FN2O3/c1-15-2-3-17(21)12-16(15)13-19(26)22-8-6-20(7-9-22)5-4-18(25)23(14-20)10-11-24/h2-3,12,24H,4-11,13-14H2,1H3
• InChIKey: GBCSPCPLCBNRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(5-fluoro-2-methylphenyl)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-fluoro-2-methylphenyl)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-fluoro-2-methylphenyl)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.101968
• LogD (pH = 7.4): 1.1019683
• Log P: 1.1019683
• 摩尔折射率: 97.6932 cm^3
• 极化性: 37.307964 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4