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

• ChemBase编号: 339035
• 分子式: C19H31F3N2O
• 平均质量: 360.4574496
• 单一同位素质量: 360.23884828
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C19H31F3N2O/c20-19(21,22)9-7-17(25)24-12-10-18(15-24)8-4-11-23(14-18)13-16-5-2-1-3-6-16/h16H,1-15H2
• InChIKey: YOIUNGPOCDGFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
• 别名: 7-(cyclohexylmethyl)-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): -0.05322591
• LogD (pH = 7.4): 0.7828596
• Log P: 3.4143953
• 摩尔折射率: 92.7971 cm^3
• 极化性: 35.46939 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4