3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 841737
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)CN1C(=O)CNC1=O)OC
• InChI: InChI=1S/C17H21N3O5/c1-24-12-3-4-14(25-2)13(7-12)11-5-6-19(9-11)16(22)10-20-15(21)8-18-17(20)23/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,23)
• InChIKey: AMPVCZCPYYVKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.703211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5189201
• LogD (pH = 7.4): -0.5189412
• Log P: -0.5189198
• 摩尔折射率: 88.677 cm^3
• 极化性: 34.202793 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.28
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5