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

• ChemBase编号: 370501
• 分子式: C28H31FN2O4
• 平均质量: 478.5551432
• 单一同位素质量: 478.2267857
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C28H31FN2O4/c1-35-24-14-5-4-12-22(24)23-13-7-15-30(23)25(32)17-28(19-8-6-9-20(29)16-19)18-26(33)31(27(28)34)21-10-2-3-11-21/h4-6,8-9,12,14,16,21,23H,2-3,7,10-11,13,15,17-18H2,1H3
• InChIKey: KAVNDWRBHLPJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57482
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7575157
• LogD (pH = 7.4): 3.7575157
• Log P: 3.7575157
• 摩尔折射率: 129.1472 cm^3
• 极化性: 50.039032 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -6.13
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5