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

• ChemBase编号: 424723
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C1CCCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCC1)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H35N3O3/c34-27(32-18-16-31(17-19-32)25-8-4-5-9-25)20-30(21-28(35)33(29(30)36)26-14-15-26)24-12-10-23(11-13-24)22-6-2-1-3-7-22/h1-3,6-7,10-13,25-26H,4-5,8-9,14-21H2
• InChIKey: NVAVGJUKKVYOFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0373142
• LogD (pH = 7.4): 2.805356
• Log P: 3.5423567
• 摩尔折射率: 139.0413 cm^3
• 极化性: 55.52981 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.65
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6