2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 845718
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCCN1CCOCC1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CCCN2CCOCC2)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C26H31FN4O4/c1-29(9-4-10-30-11-13-35-14-12-30)23(32)16-26(21-6-2-7-22(27)15-21)17-24(33)31(25(26)34)19-20-5-3-8-28-18-20/h2-3,5-8,15,18H,4,9-14,16-17,19H2,1H3
• InChIKey: RWXKMIHDRLQXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.562899
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.83879846
• LogD (pH = 7.4): 0.59229434
• Log P: 0.7373519
• 摩尔折射率: 128.8617 cm^3
• 极化性: 49.59492 Å^3
• 极化表面积: 83.05 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.46
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 9