9-(2,5-difluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 717222
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)c(ccc(c1)F)F
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cc(F)ccc2F)CCC1=O
• InChI: InChI=1S/C18H22F2N2O3/c19-13-1-2-15(20)14(11-13)17(25)21-7-5-18(6-8-21)4-3-16(24)22(12-18)9-10-23/h1-2,11,23H,3-10,12H2
• InChIKey: ZNLZHPYTGZGGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-difluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-difluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-difluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75108325
• LogD (pH = 7.4): 0.75108343
• Log P: 0.75108343
• 摩尔折射率: 88.817 cm^3
• 极化性: 33.27282 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3