N-benzyl-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 393367
• 分子式: C27H26FN3O4
• 平均质量: 475.5114432
• 单一同位素质量: 475.19073455
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CCO)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C27H26FN3O4/c28-23-10-4-9-22(14-23)27(15-24(33)30(12-13-32)18-20-6-2-1-3-7-20)16-25(34)31(26(27)35)19-21-8-5-11-29-17-21/h1-11,14,17,32H,12-13,15-16,18-19H2
• InChIKey: NFMISYCMAYLJJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8398408
• LogD (pH = 7.4): 1.9106172
• Log P: 1.9116192
• 摩尔折射率: 127.8076 cm^3
• 极化性: 49.087383 Å^3
• 极化表面积: 90.81 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: 1
• Log P: 2.52
• LOG S: -4.32
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 9