3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 351566
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC2CCCC2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C25H33N3O5/c1-2-25(19-9-11-27(12-10-19)22(29)14-17-5-3-4-6-17)23(30)28(24(31)26-25)15-18-7-8-20-21(13-18)33-16-32-20/h7-8,13,17,19H,2-6,9-12,14-16H2,1H3,(H,26,31)
• InChIKey: HYIUQMSTAFKEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclopentylacetyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.194147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8602414
• LogD (pH = 7.4): 2.860174
• Log P: 2.860243
• 摩尔折射率: 121.0215 cm^3
• 极化性: 47.421272 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.86
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5