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

• ChemBase编号: 585728
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C20H26N2O4/c23-17-4-2-15(3-5-17)18(24)21-11-9-20(14-21)8-1-10-22(19(20)25)16-6-12-26-13-7-16/h2-5,16,23H,1,6-14H2
• InChIKey: TZHICYFDTNQXOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4613495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88029456
• LogD (pH = 7.4): 0.8448503
• Log P: 0.88076806
• 摩尔折射率: 97.9991 cm^3
• 极化性: 37.449116 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: 0.3
• LOG S: -2.8
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2