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

• ChemBase编号: 446656
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1[C@H](CN(CC1)C)C(C)C)c1cc(F)ccc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C25H34FN3O3/c1-17(2)21-16-27(3)11-12-28(21)22(30)14-25(18-7-6-8-19(26)13-18)15-23(31)29(24(25)32)20-9-4-5-10-20/h6-8,13,17,20-21H,4-5,9-12,14-16H2,1-3H3/t21-,25?/m1/s1
• InChIKey: QVHKVOHANPLPCO-JGKWMGOWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574825
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7093884
• LogD (pH = 7.4): 2.4103847
• Log P: 2.8763392
• 摩尔折射率: 120.3247 cm^3
• 极化性: 46.82315 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: 3.99
• LOG S: -3.9
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4