N-benzyl-N-ethyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 503150
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CC)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O3/c1-3-30(19-22-10-5-4-6-11-22)25(32)17-28(24-12-8-7-9-21(24)2)18-26(33)31(27(28)34)20-23-13-15-29-16-14-23/h4-16H,3,17-20H2,1-2H3
• InChIKey: TXSBYTPZGGIMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-benzyl-N-ethyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-benzyl-N-ethyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.558104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2197983
• LogD (pH = 7.4): 3.3276317
• Log P: 3.3292487
• 摩尔折射率: 131.0887 cm^3
• 极化性: 50.551376 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: 3.61
• LOG S: -4.43
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7