3-[2-(dimethylamino)ethyl]-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 332366
• 分子式: C15H24F3N3O3
• 平均质量: 351.3645696
• 单一同位素质量: 351.1769763
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCC(F)(F)F)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C15H24F3N3O3/c1-19(2)9-10-21-11-14(24-13(21)23)5-7-20(8-6-14)12(22)3-4-15(16,17)18/h3-11H2,1-2H3
• InChIKey: GRRIWAGVFIIIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(4,4,4-trifluorobutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.45565
• LogD (pH = 7.4): -0.699818
• Log P: 0.39620975
• 摩尔折射率: 81.5561 cm^3
• 极化性: 30.991823 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6