1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 413428
• 分子式: C29H33FN2O3
• 平均质量: 476.5823232
• 单一同位素质量: 476.24752115
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(c2c(C)cccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCC(C2)c2ccccc2C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C29H33FN2O3/c1-20-8-2-5-14-25(20)21-9-7-15-31(19-21)26(33)17-29(22-10-6-11-23(30)16-22)18-27(34)32(28(29)35)24-12-3-4-13-24/h2,5-6,8,10-11,14,16,21,24H,3-4,7,9,12-13,15,17-19H2,1H3
• InChIKey: UQXGXABDVABQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-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): 4.5877132
• LogD (pH = 7.4): 4.5877137
• Log P: 4.5877137
• 摩尔折射率: 132.61 cm^3
• 极化性: 51.10972 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: 4.91
• LOG S: -7.78
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5