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

• ChemBase编号: 538976
• 分子式: C27H31FN2O5
• 平均质量: 482.5438432
• 单一同位素质量: 482.22170032
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(C1)c1ccc(cc1)F)c1ccccc1OC
• InChI: InChI=1S/C27H31FN2O5/c1-34-15-5-13-30-25(32)17-27(26(30)33,22-6-3-4-7-23(22)35-2)16-24(31)29-14-12-20(18-29)19-8-10-21(28)11-9-19/h3-4,6-11,20H,5,12-18H2,1-2H3
• InChIKey: LDABWZFTLFDZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1303346
• LogD (pH = 7.4): 2.1303346
• Log P: 2.1303346
• 摩尔折射率: 128.9267 cm^3
• 极化性: 49.643036 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.57
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7