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

• ChemBase编号: 317618
• 分子式: C28H31ClN2O4
• 平均质量: 495.00974
• 单一同位素质量: 494.19723516
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C28H31ClN2O4/c1-35-24-15-7-4-11-20(24)23-14-8-16-30(23)25(32)17-28(21-12-5-6-13-22(21)29)18-26(33)31(27(28)34)19-9-2-3-10-19/h4-7,11-13,15,19,23H,2-3,8-10,14,16-18H2,1H3
• InChIKey: OIJKEJVSSUTMER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.530184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2188582
• LogD (pH = 7.4): 4.2188582
• Log P: 4.2188582
• 摩尔折射率: 133.7356 cm^3
• 极化性: 52.242855 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: 4.38
• LOG S: -5.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5