7-(cyclohexylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 569606
• 分子式: C19H29F3N2O2
• 平均质量: 374.4409696
• 单一同位素质量: 374.21811284
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)CCC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C19H29F3N2O2/c20-19(21,22)9-7-16(25)24-12-10-18(14-24)8-4-11-23(17(18)26)13-15-5-2-1-3-6-15/h15H,1-14H2
• InChIKey: ZAHAVWIDGMZXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8185208
• LogD (pH = 7.4): 2.8185222
• Log P: 2.8185222
• 摩尔折射率: 92.6284 cm^3
• 极化性: 35.251587 Å^3
• 极化表面积: 40.62 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: 2.03
• LOG S: -4.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4