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

• ChemBase编号: 413812
• 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(c2c(F)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCC(C2)c2ccccc2F)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H28F2N2O3/c28-20-7-5-6-19(14-20)27(16-25(33)31(26(27)34)21-8-1-2-9-21)15-24(32)30-13-12-18(17-30)22-10-3-4-11-23(22)29/h3-7,10-11,14,18,21H,1-2,8-9,12-13,15-17H2
• InChIKey: ZCIAMVOVFXMCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(2-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: 47.21045 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: -7.4
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5