1-cyclopentyl-3-(3-fluorophenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 365884
• 分子式: C28H31FN2O3
• 平均质量: 462.5557432
• 单一同位素质量: 462.23187108
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)c1ccccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCC(CC2)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H31FN2O3/c29-23-10-6-9-22(17-23)28(19-26(33)31(27(28)34)24-11-4-5-12-24)18-25(32)30-15-13-21(14-16-30)20-7-2-1-3-8-20/h1-3,6-10,17,21,24H,4-5,11-16,18-19H2
• InChIKey: SRVIIPFKUIYOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.574833
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9963384
• LogD (pH = 7.4): 3.9963384
• Log P: 3.9963384
• 摩尔折射率: 127.6458 cm^3
• 极化性: 49.34734 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -7.41
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5