2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one

• ChemBase编号: 510176
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: C1(C2(C1)CCN(C(=O)Cc1c(ccc(c1)F)F)CC2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CC21CCN(CC2)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C22H28F2N2O3/c1-14-12-26(13-15(2)29-14)21(28)18-11-22(18)5-7-25(8-6-22)20(27)10-16-9-17(23)3-4-19(16)24/h3-4,9,14-15,18H,5-8,10-13H2,1-2H3/t14-,15+,18?
• InChIKey: JFKDVJGFFIRZRE-MVVMVCHASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-[(2,5-difluorophenyl)acetyl]-1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9883132
• LogD (pH = 7.4): 1.9883175
• Log P: 1.9883176
• 摩尔折射率: 104.5451 cm^3
• 极化性: 40.13153 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: 1.25
• LOG S: -3.77
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3