4,4,4-trifluoro-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one

• ChemBase编号: 564997
• 分子式: C21H29F3N2O
• 平均质量: 382.4629696
• 单一同位素质量: 382.22319822
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C21H29F3N2O/c22-21(23,24)11-9-19(27)26-15-12-20(17-26)10-5-14-25(16-20)13-4-8-18-6-2-1-3-7-18/h1-3,6-7H,4-5,8-17H2
• InChIKey: ISXIGQNLIHSYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one
• 别名: 7-(3-phenylpropyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.38944882
• LogD (pH = 7.4): 1.7220798
• Log P: 3.7578151
• 摩尔折射率: 101.0207 cm^3
• 极化性: 38.301296 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6