2-(2-hydroxyethyl)-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 732634
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C(F)(F)F)ccn1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2nccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)13-2-6-21-14(11-13)22-7-4-16(5-8-22)3-1-15(25)23(12-16)9-10-24/h2,6,11,24H,1,3-5,7-10,12H2
• InChIKey: CQENTQRNGVOLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87571055
• LogD (pH = 7.4): 1.509153
• Log P: 1.5303646
• 摩尔折射率: 88.0713 cm^3
• 极化性: 32.37296 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4