9-(2,4-difluorobenzoyl)-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 416768
• 分子式: C22H22F2N2O3
• 平均质量: 400.4184864
• 单一同位素质量: 400.15984901
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)CC(=O)N(C2(C1)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C22H22F2N2O3/c1-29-17-7-5-16(6-8-17)26-20(27)13-25(14-22(26)10-2-3-11-22)21(28)18-9-4-15(23)12-19(18)24/h4-9,12H,2-3,10-11,13-14H2,1H3
• InChIKey: XZEMTTGCJQFOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-difluorobenzoyl)-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 9-(2,4-difluorobenzoyl)-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• 别名: 9-(2,4-difluorobenzoyl)-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

理论计算性质

JChem

• Acid pKa: 14.2492075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2822678
• LogD (pH = 7.4): 3.2822678
• Log P: 3.2822678
• 摩尔折射率: 103.6374 cm^3
• 极化性: 39.148922 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2