3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 314301
• 分子式: C27H29FN4O4
• 平均质量: 492.5419632
• 单一同位素质量: 492.21728365
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(=O)N(CC1)C1CCCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(C(=O)C2)C2CCCC2)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C27H29FN4O4/c28-21-7-3-6-20(13-21)27(15-24(34)32(26(27)36)17-19-5-4-10-29-16-19)14-23(33)30-11-12-31(25(35)18-30)22-8-1-2-9-22/h3-7,10,13,16,22H,1-2,8-9,11-12,14-15,17-18H2
• InChIKey: AAEDSPHKVSEGPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.507635
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1070395
• LogD (pH = 7.4): 1.1778159
• Log P: 1.1788179
• 摩尔折射率: 129.0471 cm^3
• 极化性: 49.72176 Å^3
• 极化表面积: 90.89 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: 2.98
• LOG S: -4.27
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6