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

• ChemBase编号: 653479
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(c(cc1)F)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(c(c2)C)F)CCC1=O
• InChI: InChI=1S/C20H29FN2O2/c1-16-12-17(4-5-18(16)21)13-22-9-2-7-20(14-22)8-6-19(25)23(15-20)10-3-11-24/h4-5,12,24H,2-3,6-11,13-15H2,1H3
• InChIKey: HWBQHUQAIBCCCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85633796
• LogD (pH = 7.4): 0.90202314
• Log P: 1.9810745
• 摩尔折射率: 98.0241 cm^3
• 极化性: 37.587093 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5