1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 488421
• 分子式: C20H33F3N2O
• 平均质量: 374.4840296
• 单一同位素质量: 374.25449835
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C20H33F3N2O/c21-20(22,23)10-7-18(26)25-14-11-19(16-25)9-4-12-24(15-19)13-8-17-5-2-1-3-6-17/h17H,1-16H2
• InChIKey: SIVHDGMBFWRIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
• 别名: 7-(2-cyclohexylethyl)-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): 0.34624967
• LogD (pH = 7.4): 1.4293916
• Log P: 3.7810104
• 摩尔折射率: 97.4751 cm^3
• 极化性: 37.29492 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5