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

• ChemBase编号: 314942
• 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(F)cccc1F)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)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H28F2N2O3/c1-14-12-26(13-15(2)29-14)21(28)17-11-22(17)6-8-25(9-7-22)20(27)10-16-18(23)4-3-5-19(16)24/h3-5,14-15,17H,6-13H2,1-2H3/t14-,15+,17?
• InChIKey: XKCABTLAQRDWJH-FKEKPDDDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-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-(2,6-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-[(2,6-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): 1.9883133
• LogD (pH = 7.4): 1.9883175
• Log P: 1.9883176
• 摩尔折射率: 104.5451 cm^3
• 极化性: 40.131027 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: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3