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

• ChemBase编号: 386406
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nc(cs1)C)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C26H28N4O3S/c1-17-8-5-6-10-21(17)26(12-22(31)29(4)19(3)24-28-18(2)16-34-24)13-23(32)30(25(26)33)15-20-9-7-11-27-14-20/h5-11,14,16,19H,12-13,15H2,1-4H3
• InChIKey: QIPRGWHYKCSCTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55765
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3326294
• LogD (pH = 7.4): 2.4035308
• Log P: 2.4045343
• 摩尔折射率: 129.9609 cm^3
• 极化性: 50.10277 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: 2.24
• LOG S: -4.32
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7