1-cyclopropyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 340144
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ncccc2)CC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H30N4O3/c35-27(33-18-16-32(17-19-33)26-8-4-5-15-31-26)20-30(21-28(36)34(29(30)37)25-13-14-25)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-12,15,25H,13-14,16-21H2
• InChIKey: OFVVDEFJOONBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-cyclopropyl-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.588522
• LogD (pH = 7.4): 3.413624
• Log P: 3.4555602
• 摩尔折射率: 141.2832 cm^3
• 极化性: 55.351624 Å^3
• 极化表面积: 73.82 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: 2.72
• LOG S: -7.1
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6