5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 399950
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2=CC(=O)CC(O2)(C)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C26H33N3O6/c1-25(2)16-19(30)15-21(35-25)22(31)28-12-10-18(11-13-28)26(3)23(32)29(24(33)27-26)14-9-17-5-7-20(34-4)8-6-17/h5-8,15,18H,9-14,16H2,1-4H3,(H,27,33)
• InChIKey: NWGSPHYTKKWMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-4-piperidinyl}-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.129708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7296604
• LogD (pH = 7.4): 1.7295821
• Log P: 1.7296621
• 摩尔折射率: 130.2028 cm^3
• 极化性: 49.85559 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.86
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 5