3-(2-chlorophenyl)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione

• ChemBase编号: 346867
• 分子式: C25H34ClN3O4
• 平均质量: 476.00816
• 单一同位素质量: 475.22378426
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(CC1)C1CCCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H34ClN3O4/c1-33-16-6-11-29-23(31)18-25(24(29)32,20-9-4-5-10-21(20)26)17-22(30)28-14-12-27(13-15-28)19-7-2-3-8-19/h4-5,9-10,19H,2-3,6-8,11-18H2,1H3
• InChIKey: WQQAIAAMQTXXEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4584468
• LogD (pH = 7.4): 1.309595
• Log P: 2.0465958
• 摩尔折射率: 127.4076 cm^3
• 极化性: 49.739746 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.59
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7