2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 464908
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nc(sc1)C)C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O3S/c1-17-26-20(16-32-17)15-27(2)21(29)12-24(19-6-4-3-5-7-19)13-22(30)28(23(24)31)14-18-8-10-25-11-9-18/h3-11,16H,12-15H2,1-2H3
• InChIKey: NUGISLPVAROOLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566654
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.211916
• LogD (pH = 7.4): 1.3207194
• Log P: 1.3223487
• 摩尔折射率: 120.4258 cm^3
• 极化性: 46.503937 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.14
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7