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

• ChemBase编号: 475650
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)c(c(c(cc1)F)F)F
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2F)F)F)CCC1=O
• InChI: InChI=1S/C18H21F3N2O3/c19-13-3-2-12(15(20)16(13)21)17(26)23-7-1-5-18(11-23)6-4-14(25)22(10-18)8-9-24/h2-3,24H,1,4-11H2
• InChIKey: VWTHJPALWUBAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(2,3,4-trifluorobenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(2,3,4-trifluorobenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2,3,4-trifluorobenzoyl)-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): 1.0496926
• LogD (pH = 7.4): 1.0496929
• Log P: 1.0496929
• 摩尔折射率: 88.8794 cm^3
• 极化性: 33.067696 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: 0.1
• LOG S: -3.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3