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

• ChemBase编号: 428888
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cscc1)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C25H25N3O3S/c1-18-6-3-4-8-21(18)25(12-22(29)27(2)15-20-9-11-32-17-20)13-23(30)28(24(25)31)16-19-7-5-10-26-14-19/h3-11,14,17H,12-13,15-16H2,1-2H3
• InChIKey: OOFGJSHHDQFHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6811042
• LogD (pH = 7.4): 2.7518806
• Log P: 2.7528827
• 摩尔折射率: 123.4459 cm^3
• 极化性: 47.367268 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.47
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7