3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 373847
• 分子式: C26H31N3O7
• 平均质量: 497.54024
• 单一同位素质量: 497.21620035
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2=CC(=O)CC(O2)(C)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C26H31N3O7/c1-4-26(17-7-9-28(10-8-17)22(31)21-12-18(30)13-25(2,3)36-21)23(32)29(24(33)27-26)14-16-5-6-19-20(11-16)35-15-34-19/h5-6,11-12,17H,4,7-10,13-15H2,1-3H3,(H,27,33)
• InChIKey: WOXXVJKGYBSEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.92695
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7444257
• LogD (pH = 7.4): 1.7443005
• Log P: 1.744428
• 摩尔折射率: 129.2755 cm^3
• 极化性: 49.847237 Å^3
• 极化表面积: 114.48 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: 7
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.72
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 4