9-[(3-fluoro-4-methylphenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 705170
• 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)CCN(Cc1cc(c(cc1)C)F)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(c(c2)F)C)CCC1=O
• InChI: InChI=1S/C20H29FN2O2/c1-16-3-4-17(13-18(16)21)14-22-10-7-20(8-11-22)6-5-19(25)23(15-20)9-2-12-24/h3-4,13,24H,2,5-12,14-15H2,1H3
• InChIKey: XTPGVGUQBAMKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-4-methylphenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-4-methylphenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-4-methylbenzyl)-2-(3-hydroxypropyl)-2,9-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): -1.0075333
• LogD (pH = 7.4): 0.7516064
• Log P: 1.825167
• 摩尔折射率: 98.1781 cm^3
• 极化性: 37.58704 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: 2.05
• LOG S: -3.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5