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

• ChemBase编号: 515788
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C19H24F2N2O2/c1-13(2)17(24)23-9-7-19(12-23)6-3-8-22(18(19)25)11-14-4-5-15(20)16(21)10-14/h4-5,10,13H,3,6-9,11-12H2,1-2H3
• InChIKey: MRRJDHCSMCVIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-isobutyryl-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): 2.6223714
• LogD (pH = 7.4): 2.622372
• Log P: 2.622372
• 摩尔折射率: 91.119 cm^3
• 极化性: 34.619236 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.44
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2