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

• ChemBase编号: 791572
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)CCC(C)C)CC1
• Canonical SMILES: CC(CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C21H28F2N2O2/c1-15(2)4-7-19(26)25-11-9-21(14-25)8-3-10-24(20(21)27)13-16-5-6-17(22)18(23)12-16/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3
• InChIKey: HJGLIZCNFUSULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(4-methylpentanoyl)-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): 3.2555416
• LogD (pH = 7.4): 3.255542
• Log P: 3.255542
• 摩尔折射率: 100.2951 cm^3
• 极化性: 38.277832 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: 2.85
• LOG S: -4.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4