7-(2-hydroxyethyl)-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 635396
• 分子式: C15H22F4N2O4
• 平均质量: 370.3397928
• 单一同位素质量: 370.15157007
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)COCC(C(F)F)(F)F)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C15H22F4N2O4/c16-12(17)15(18,19)10-25-8-11(23)21-5-3-14(9-21)2-1-4-20(6-7-22)13(14)24/h12,22H,1-10H2
• InChIKey: JGTIDFVKZQDSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32827252
• LogD (pH = 7.4): -0.32827225
• Log P: -0.32827225
• 摩尔折射率: 78.8463 cm^3
• 极化性: 30.076881 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.31
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7