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

• ChemBase编号: 672978
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1(C2(C1)CCN(C(=O)COc1ccc(C(=O)C)cc1)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)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H32N2O5/c1-16-13-26(14-17(2)31-16)23(29)21-12-24(21)8-10-25(11-9-24)22(28)15-30-20-6-4-19(5-7-20)18(3)27/h4-7,16-17,21H,8-15H2,1-3H3/t16-,17+,21?
• InChIKey: KCVFLHDARNNWFN-QRTHJKPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.096235
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94312066
• LogD (pH = 7.4): 0.9431249
• Log P: 0.94312495
• 摩尔折射率: 115.7553 cm^3
• 极化性: 45.156406 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.27
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5