2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 353120
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1ncccc1)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C25H25N3O3S/c1-27(14-12-20-10-5-6-13-26-20)22(29)16-25(19-8-3-2-4-9-19)17-23(30)28(24(25)31)18-21-11-7-15-32-21/h2-11,13,15H,12,14,16-18H2,1H3
• InChIKey: KPZOGIHDUDCXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.559696
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.646412
• LogD (pH = 7.4): 2.6898007
• Log P: 2.6903853
• 摩尔折射率: 122.366 cm^3
• 极化性: 47.448452 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: 2.66
• LOG S: -5.4
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8