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

• ChemBase编号: 465538
• 分子式: C26H26FN3O4S
• 平均质量: 495.5657432
• 单一同位素质量: 495.16280555
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(c2nc3c(s2)cccc3)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC1c1nc2c(s1)cccc2)c1ccccc1F
• InChI: InChI=1S/C26H26FN3O4S/c1-34-14-13-30-23(32)16-26(25(30)33,17-7-2-3-8-18(17)27)15-22(31)29-12-6-10-20(29)24-28-19-9-4-5-11-21(19)35-24/h2-5,7-9,11,20H,6,10,12-16H2,1H3
• InChIKey: YLVVRDLLNLXDKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493322
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8790479
• LogD (pH = 7.4): 2.8790905
• Log P: 2.8790913
• 摩尔折射率: 127.7871 cm^3
• 极化性: 50.57495 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.12
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6