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

• ChemBase编号: 699605
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H29N5O3/c35-25(32-15-17-33(18-16-32)28-30-13-4-14-31-28)19-29(20-26(36)34(27(29)37)24-11-12-24)23-9-7-22(8-10-23)21-5-2-1-3-6-21/h1-10,13-14,24H,11-12,15-20H2
• InChIKey: PACFVNSWXZXHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.831931
• LogD (pH = 7.4): 2.834024
• Log P: 2.834051
• 摩尔折射率: 139.7369 cm^3
• 极化性: 54.454536 Å^3
• 极化表面积: 86.71 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: 1.96
• LOG S: -6.5
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6