3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 437415
• 分子式: C25H32FN3O6
• 平均质量: 489.5364832
• 单一同位素质量: 489.22751398
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)N2CCOCC2)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)N1CCOCC1)c1ccccc1F
• InChI: InChI=1S/C25H32FN3O6/c1-34-12-11-29-22(31)16-25(24(29)33,19-6-2-3-7-20(19)26)15-21(30)28-8-4-5-18(17-28)23(32)27-9-13-35-14-10-27/h2-3,6-7,18H,4-5,8-17H2,1H3
• InChIKey: BMMSQZUQTFLKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.025601357
• LogD (pH = 7.4): -0.02560093
• Log P: -0.025600925
• 摩尔折射率: 124.4085 cm^3
• 极化性: 48.02118 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.1
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 6