1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 400261
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2n(ccc2)CC1)C)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccc2c(c1)OCO2)(CC(=O)N1CCn2c(C1C)ccc2)c1ccccc1
• InChI: InChI=1S/C28H27N3O5/c1-19-22-8-5-11-29(22)12-13-30(19)25(32)15-28(21-6-3-2-4-7-21)16-26(33)31(27(28)34)17-20-9-10-23-24(14-20)36-18-35-23/h2-11,14,19H,12-13,15-18H2,1H3
• InChIKey: HJQGQKXFZXYPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566645
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7685366
• LogD (pH = 7.4): 2.7685366
• Log P: 2.7685366
• 摩尔折射率: 131.2055 cm^3
• 极化性: 50.98441 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.13
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5