1-(2H-1,3-benzodioxol-5-ylmethyl)-3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 337930
• 分子式: C28H32N2O6
• 平均质量: 492.56348
• 单一同位素质量: 492.22603675
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CCOC)CCCC1)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COCCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C28H32N2O6/c1-34-14-12-22-9-5-6-13-29(22)25(31)16-28(21-7-3-2-4-8-21)17-26(32)30(27(28)33)18-20-10-11-23-24(15-20)36-19-35-23/h2-4,7-8,10-11,15,22H,5-6,9,12-14,16-19H2,1H3
• InChIKey: BRDJVOLOYPZMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[2-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566652
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.498569
• LogD (pH = 7.4): 2.4985695
• Log P: 2.4985695
• 摩尔折射率: 132.3312 cm^3
• 极化性: 51.754456 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.38
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7