1-{4-[(3-acetylphenyl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl}-2-methoxyethan-1-one

• ChemBase编号: 497755
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C12(CN(C(=O)COC)CCOC2)OCCN(C1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: COCC(=O)N1CCOCC2(C1)OCCN(C2)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-16(23)18-5-3-4-17(10-18)11-21-6-9-27-20(13-21)14-22(7-8-26-15-20)19(24)12-25-2/h3-5,10H,6-9,11-15H2,1-2H3
• InChIKey: FMCJIRIXPCEFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-acetylphenyl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(3-acetylphenyl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl}-2-methoxyethanone
• 别名: 1-(3-{[11-(methoxyacetyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060434
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.49116448
• LogD (pH = 7.4): 0.07510892
• Log P: 0.0902423
• 摩尔折射率: 101.456 cm^3
• 极化性: 39.54118 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.48
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5