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

• ChemBase编号: 473374
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nc(cs1)C)C)C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O3S/c1-17-16-33-23(27-17)18(2)28(3)21(30)13-25(20-7-5-4-6-8-20)14-22(31)29(24(25)32)15-19-9-11-26-12-10-19/h4-12,16,18H,13-15H2,1-3H3
• InChIKey: ZFHHABHLDKJFIF-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-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.566648
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7815362
• LogD (pH = 7.4): 1.8894944
• Log P: 1.8911129
• 摩尔折射率: 124.9197 cm^3
• 极化性: 48.340897 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: 1.79
• LOG S: -4.35
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7