1-cyclopentyl-3-(3-fluorophenyl)-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 352478
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(CC1)C(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)C(C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H32FN3O3/c1-17(2)26-10-12-27(13-11-26)21(29)15-24(18-6-5-7-19(25)14-18)16-22(30)28(23(24)31)20-8-3-4-9-20/h5-7,14,17,20H,3-4,8-13,15-16H2,1-2H3
• InChIKey: PPILBUQESKRWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-isopropylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-isopropyl-1-piperazinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2477974
• LogD (pH = 7.4): 1.9261154
• Log P: 2.3456519
• 摩尔折射率: 116.0777 cm^3
• 极化性: 44.98741 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.16
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4