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

• ChemBase编号: 696728
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(c(cc1)F)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(c(c2)C)F)CCC1=O
• InChI: InChI=1S/C19H27FN2O2/c1-15-11-16(3-4-17(15)20)12-21-8-2-6-19(13-21)7-5-18(24)22(14-19)9-10-23/h3-4,11,23H,2,5-10,12-14H2,1H3
• InChIKey: RMKOBYZUZPPHGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91629714
• LogD (pH = 7.4): 0.8420639
• Log P: 1.9211147
• 摩尔折射率: 93.1587 cm^3
• 极化性: 35.74935 Å^3
• 极化表面积: 43.78 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: 1.96
• LOG S: -3.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4