1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 446841
• 分子式: C27H28F2N2O3
• 平均质量: 466.5196264
• 单一同位素质量: 466.20679921
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCC(C2)c2ccc(cc2)F)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H28F2N2O3/c28-21-10-8-18(9-11-21)19-12-13-30(17-19)24(32)15-27(20-4-3-5-22(29)14-20)16-25(33)31(26(27)34)23-6-1-2-7-23/h3-5,8-11,14,19,23H,1-2,6-7,12-13,15-17H2
• InChIKey: YTIVDVSMAZNANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-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): 3.7724254
• LogD (pH = 7.4): 3.7724254
• Log P: 3.7724254
• 摩尔折射率: 123.1842 cm^3
• 极化性: 47.21056 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: 4.04
• LOG S: -7.5
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5