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

• ChemBase编号: 543023
• 分子式: C27H26FN3O3
• 平均质量: 459.5120432
• 单一同位素质量: 459.19581993
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CC)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C27H26FN3O3/c1-2-30(18-20-8-4-3-5-9-20)24(32)15-27(22-11-6-12-23(28)14-22)16-25(33)31(26(27)34)19-21-10-7-13-29-17-21/h3-14,17H,2,15-16,18-19H2,1H3
• InChIKey: RYGYPJXSGDJMDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.562887
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8867507
• LogD (pH = 7.4): 2.9575272
• Log P: 2.9585292
• 摩尔折射率: 126.2639 cm^3
• 极化性: 48.447124 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.53
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7