2-(4-fluoro-3-hydroxybenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 346776
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2cc(c(cc2)F)O)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(c(c1)O)F)C1CCOCC1
• InChI: InChI=1S/C20H25FN2O4/c21-16-3-2-14(12-17(16)24)18(25)22-9-7-20(13-22)6-1-8-23(19(20)26)15-4-10-27-11-5-15/h2-3,12,15,24H,1,4-11,13H2
• InChIKey: PWEGTAIBRQLJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-hydroxybenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-fluoro-3-hydroxybenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-fluoro-3-hydroxybenzoyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 7.7516565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.021062
• LogD (pH = 7.4): 0.8652149
• Log P: 1.02347
• 摩尔折射率: 98.2155 cm^3
• 极化性: 37.176765 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.97
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2