1-cyclopropyl-3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 408653
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CCOC)CCCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: COCCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-35-18-16-24-9-5-6-17-30(24)26(32)19-29(20-27(33)31(28(29)34)25-14-15-25)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-4,7-8,10-13,24-25H,5-6,9,14-20H2,1H3
• InChIKey: BVEVYSOZDSSWEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-cyclopropyl-3-{2-[2-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2636523
• LogD (pH = 7.4): 3.2636528
• Log P: 3.2636528
• 摩尔折射率: 134.2991 cm^3
• 极化性: 53.572838 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -6.03
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7