2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 367842
• 分子式: C23H26FN3O3S
• 平均质量: 443.5342432
• 单一同位素质量: 443.16789093
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1nc(sc1)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C23H26FN3O3S/c1-15-25-16(14-31-15)13-26(2)20(28)11-23(18-9-5-6-10-19(18)24)12-21(29)27(22(23)30)17-7-3-4-8-17/h5-6,9-10,14,17H,3-4,7-8,11-13H2,1-2H3
• InChIKey: LVELDJXFWFWFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3119693
• LogD (pH = 7.4): 2.3129394
• Log P: 2.3129518
• 摩尔折射率: 114.5997 cm^3
• 极化性: 44.16618 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.84
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6