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

• ChemBase编号: 353359
• 分子式: C24H32N4O5S
• 平均质量: 488.59968
• 单一同位素质量: 488.20934114
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2=CC(=O)CC(O2)(C)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C24H32N4O5S/c1-5-24(21(31)28(22(32)26-24)11-8-19-15(2)25-14-34-19)16-6-9-27(10-7-16)20(30)18-12-17(29)13-23(3,4)33-18/h12,14,16H,5-11,13H2,1-4H3,(H,26,32)
• InChIKey: UTPKYANOIBEQCR-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]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-4-piperidinyl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.017877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3321283
• LogD (pH = 7.4): 1.3323505
• Log P: 1.3324581
• 摩尔折射率: 127.958 cm^3
• 极化性: 48.772858 Å^3
• 极化表面积: 108.91 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: 1.82
• LOG S: -5.55
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 5