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

• ChemBase编号: 511806
• 分子式: C24H28ClN5O4
• 平均质量: 485.96322
• 单一同位素质量: 485.18298208
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2nonc2C)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nonc1C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H28ClN5O4/c1-16-22(27-34-26-16)29-12-10-28(11-13-29)20(31)14-24(18-8-4-5-9-19(18)25)15-21(32)30(23(24)33)17-6-2-3-7-17/h4-5,8-9,17H,2-3,6-7,10-15H2,1H3
• InChIKey: BFOMGTSVZYCVJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.530195
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2394047
• LogD (pH = 7.4): 2.2394047
• Log P: 2.2394047
• 摩尔折射率: 127.2728 cm^3
• 极化性: 47.843674 Å^3
• 极化表面积: 99.85 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: 2.44
• LOG S: -5.53
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5