8-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 751695
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)C)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2ccc(c(c2)C)F)CCC1=O
• InChI: InChI=1S/C20H27FN2O3/c1-15-11-16(3-4-17(15)21)12-19(26)22-8-2-6-20(13-22)7-5-18(25)23(14-20)9-10-24/h3-4,11,24H,2,5-10,12-14H2,1H3
• InChIKey: GSSMXDILFZSAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-fluoro-3-methylphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2578754
• LogD (pH = 7.4): 1.2578757
• Log P: 1.2578757
• 摩尔折射率: 97.5392 cm^3
• 极化性: 37.30952 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: 1.65
• LOG S: -3.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4