2-(2-hydroxyethyl)-9-(2,4,5-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 821855
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cc(F)c(cc2F)F)CCC1=O
• InChI: InChI=1S/C18H21F3N2O3/c19-13-10-15(21)14(20)9-12(13)17(26)22-5-3-18(4-6-22)2-1-16(25)23(11-18)7-8-24/h9-10,24H,1-8,11H2
• InChIKey: PCJWCLAQQWPRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-(2,4,5-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(2,4,5-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(2,4,5-trifluorobenzoyl)-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): 0.8937852
• LogD (pH = 7.4): 0.89378536
• Log P: 0.89378536
• 摩尔折射率: 89.0334 cm^3
• 极化性: 33.070118 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: 0.13
• LOG S: -3.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3