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

• ChemBase编号: 397529
• 分子式: C19H23F5N2O
• 平均质量: 390.390736
• 单一同位素质量: 390.17305447
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(CC1)CCCC(F)(F)F
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCCC(F)(F)F)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F5N2O/c20-15-4-3-14(11-16(15)21)12-26-9-1-5-18(17(26)27)7-10-25(13-18)8-2-6-19(22,23)24/h3-4,11H,1-2,5-10,12-13H2
• InChIKey: FPFWREPGEPBOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.23
• 极化表面积: 23.55 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.28368342
• LogD (pH = 7.4): 1.5772499
• Log P: 3.666016
• 摩尔折射率: 92.3033 cm^3
• 极化性: 34.29949 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6