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

• ChemBase编号: 324584
• 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(Cc1nc(sc1)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C25H26N4O3S/c1-17-7-4-5-9-21(17)25(11-22(30)28(3)15-20-16-33-18(2)27-20)12-23(31)29(24(25)32)14-19-8-6-10-26-13-19/h4-10,13,16H,11-12,14-15H2,1-3H3
• InChIKey: AIFVONKJZCAEEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7630092
• LogD (pH = 7.4): 1.8347557
• Log P: 1.8357701
• 摩尔折射率: 125.467 cm^3
• 极化性: 48.265343 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: 1.93
• LOG S: -3.05
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7