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

• ChemBase编号: 517738
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-2-5-16(24)23-11-9-19(13-23)8-4-10-22(18(19)25)12-14-6-3-7-15(20)17(14)21/h3,6-7H,2,4-5,8-13H2,1H3
• InChIKey: VOTYVXHATUCFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butanoyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-butanoyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-butyryl-7-(2,3-difluorobenzyl)-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): 2.523954
• LogD (pH = 7.4): 2.5239544
• Log P: 2.5239544
• 摩尔折射率: 91.1455 cm^3
• 极化性: 34.61909 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2