3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 575306
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(OCc2ccccc2)CCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCC(C2)OCc2ccccc2)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C28H32N2O5/c1-34-23-13-9-21(10-14-23)28(17-26(32)30(27(28)33)22-11-12-22)16-25(31)29-15-5-8-24(18-29)35-19-20-6-3-2-4-7-20/h2-4,6-7,9-10,13-14,22,24H,5,8,11-12,15-19H2,1H3
• InChIKey: POZKDCVJUYGKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[3-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6787007
• LogD (pH = 7.4): 2.678701
• Log P: 2.678701
• 摩尔折射率: 130.7723 cm^3
• 极化性: 51.061512 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.49
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7