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

• ChemBase编号: 744342
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(c(cc1)O)F)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Cc2ccc(c(c2)F)O)CCC1=O
• InChI: InChI=1S/C21H29FN2O4/c1-28-12-2-9-24-15-21(6-5-19(24)26)7-10-23(11-8-21)20(27)14-16-3-4-18(25)17(22)13-16/h3-4,13,25H,2,5-12,14-15H2,1H3
• InChIKey: QTPIOHBPDVUGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-fluoro-4-hydroxyphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98753375
• LogD (pH = 7.4): 0.9476188
• Log P: 0.9880678
• 摩尔折射率: 104.2495 cm^3
• 极化性: 39.926037 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.64
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6