3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 319852
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(=O)N(CC1)C1CCCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(C(=O)C2)C2CCCCC2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H37N3O5/c1-36-23-13-7-8-20(16-23)28(18-25(33)31(27(28)35)22-11-5-6-12-22)17-24(32)29-14-15-30(26(34)19-29)21-9-3-2-4-10-21/h7-8,13,16,21-22H,2-6,9-12,14-15,17-19H2,1H3
• InChIKey: DFWZYLOPTYLZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclohexyl-3-oxo-1-piperazinyl)-2-oxoethyl]-1-cyclopentyl-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.518373
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1709144
• LogD (pH = 7.4): 2.1709144
• Log P: 2.1709144
• 摩尔折射率: 133.8524 cm^3
• 极化性: 52.33137 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.68
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5