9-(2,3-difluorobenzoyl)-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 745173
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C(C)C)CC2)c(c(F)ccc1)F
• Canonical SMILES: CC(N1CC2(CCN(CC2)C(=O)c2cccc(c2F)F)CCC1=O)C
• InChI: InChI=1S/C19H24F2N2O2/c1-13(2)23-12-19(7-6-16(23)24)8-10-22(11-9-19)18(25)14-4-3-5-15(20)17(14)21/h3-5,13H,6-12H2,1-2H3
• InChIKey: SEJBHPMRPNJZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-difluorobenzoyl)-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,3-difluorobenzoyl)-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-difluorobenzoyl)-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2145681
• LogD (pH = 7.4): 2.2145684
• Log P: 2.2145684
• 摩尔折射率: 91.6921 cm^3
• 极化性: 34.416897 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2