7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 321245
• 分子式: C20H27F3N2O
• 平均质量: 368.4363896
• 单一同位素质量: 368.20754815
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(CC1)CCCC(F)(F)F
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C20H27F3N2O/c1-16-5-2-6-17(13-16)14-25-11-3-7-19(18(25)26)9-12-24(15-19)10-4-8-20(21,22)23/h2,5-6,13H,3-4,7-12,14-15H2,1H3
• InChIKey: UKOFPHHLIQIQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(4,4,4-trifluorobutyl)-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): 0.50877935
• LogD (pH = 7.4): 1.793524
• Log P: 3.8940337
• 摩尔折射率: 96.9117 cm^3
• 极化性: 36.469124 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: 3.19
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5