3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 761047
• 分子式: C25H35FN4O3
• 平均质量: 458.5688032
• 单一同位素质量: 458.26931922
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(CC1)C1CCCC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C1CCCC1)c1ccccc1F)C
• InChI: InChI=1S/C25H35FN4O3/c1-27(2)11-16-30-23(32)18-25(24(30)33,20-9-5-6-10-21(20)26)17-22(31)29-14-12-28(13-15-29)19-7-3-4-8-19/h5-6,9-10,19H,3-4,7-8,11-18H2,1-2H3
• InChIKey: XRFFCQUMNBWNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8095033
• LogD (pH = 7.4): -0.29460555
• Log P: 1.5909134
• 摩尔折射率: 124.9294 cm^3
• 极化性: 48.352207 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.31
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6