3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 373050
• 分子式: C26H28ClN3O5
• 平均质量: 497.97062
• 单一同位素质量: 497.17174869
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(C(=O)c2occc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C26H28ClN3O5/c27-20-9-4-3-8-19(20)26(17-23(32)30(25(26)34)18-6-1-2-7-18)16-22(31)28-11-13-29(14-12-28)24(33)21-10-5-15-35-21/h3-5,8-10,15,18H,1-2,6-7,11-14,16-17H2
• InChIKey: KNIJGHQKJWIFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.174927
• LogD (pH = 7.4): 2.174927
• Log P: 2.174927
• 摩尔折射率: 128.8313 cm^3
• 极化性: 49.518932 Å^3
• 极化表面积: 91.14 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: 0
• Log P: 3.02
• LOG S: -5.29
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5