8-(3,4-difluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 377361
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)F)F)CCC1=O
• InChI: InChI=1S/C18H22F2N2O3/c19-14-3-2-13(10-15(14)20)17(25)22-7-1-5-18(12-22)6-4-16(24)21(11-18)8-9-23/h2-3,10,23H,1,4-9,11-12H2
• InChIKey: QJMBVXPAFMLZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,4-difluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3,4-difluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,4-difluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9069905
• LogD (pH = 7.4): 0.9069909
• Log P: 0.9069909
• 摩尔折射率: 88.663 cm^3
• 极化性: 33.26825 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: 0.52
• LOG S: -2.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3