3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-methylpentanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 438139
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC(CC)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(CC(=O)N1CCC(CC1)C1(CC)NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H33N3O5/c1-4-16(3)12-21(28)26-10-8-18(9-11-26)24(5-2)22(29)27(23(30)25-24)14-17-6-7-19-20(13-17)32-15-31-19/h6-7,13,16,18H,4-5,8-12,14-15H2,1-3H3,(H,25,30)
• InChIKey: ZKYAODPCQOLDRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.253816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.879399
• LogD (pH = 7.4): 2.8793402
• Log P: 2.8794003
• 摩尔折射率: 118.2227 cm^3
• 极化性: 46.30554 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.51
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5