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

• ChemBase编号: 620251
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(c(cc1)F)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)Cc2ccc(c(c2)C)F)CCC1=O
• InChI: InChI=1S/C21H29FN2O3/c1-16-13-17(3-4-18(16)22)14-20(27)23-10-7-21(8-11-23)6-5-19(26)24(15-21)9-2-12-25/h3-4,13,25H,2,5-12,14-15H2,1H3
• InChIKey: NIUMQAZZIUDXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-fluoro-3-methylphenyl)acetyl]-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): 1.1619277
• LogD (pH = 7.4): 1.161928
• Log P: 1.161928
• 摩尔折射率: 102.5586 cm^3
• 极化性: 39.143036 Å^3
• 极化表面积: 60.85 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: 1.74
• LOG S: -3.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5