2-(2-fluoro-6-hydroxybenzoyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 379127
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(C(=O)c2c(F)cccc2O)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)C(=O)c1c(O)cccc1F
• InChI: InChI=1S/C19H25FN2O4/c1-26-12-4-10-21-9-3-7-19(18(21)25)8-11-22(13-19)17(24)16-14(20)5-2-6-15(16)23/h2,5-6,23H,3-4,7-13H2,1H3
• InChIKey: HJQHWCFSCDHGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-6-hydroxybenzoyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-fluoro-6-hydroxybenzoyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-fluoro-6-hydroxybenzoyl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 7.397952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7198513
• LogD (pH = 7.4): 1.4265839
• Log P: 1.7252681
• 摩尔折射率: 95.6489 cm^3
• 极化性: 36.06415 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.93
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5