2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 427206
• 分子式: C23H27FN4O3
• 平均质量: 426.4838832
• 单一同位素质量: 426.20671896
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1n(ccn1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2nccn2C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C23H27FN4O3/c1-26-11-10-25-19(26)15-27(2)20(29)13-23(16-6-5-7-17(24)12-16)14-21(30)28(22(23)31)18-8-3-4-9-18/h5-7,10-12,18H,3-4,8-9,13-15H2,1-2H3
• InChIKey: APFICQIPOXPHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0791283
• LogD (pH = 7.4): 1.6103137
• Log P: 1.6279949
• 摩尔折射率: 112.6513 cm^3
• 极化性: 43.183075 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -4.92
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6