N-methyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(quinoxalin-6-ylmethyl)propanamide

• ChemBase编号: 519163
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)N(Cc2cc3nccnc3cc2)C)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C25H28N4O2S/c1-29(17-19-5-8-21-22(15-19)27-14-13-26-21)24(31)10-12-25(11-9-23(30)28-25)16-18-3-6-20(32-2)7-4-18/h3-8,13-15H,9-12,16-17H2,1-2H3,(H,28,30)
• InChIKey: QPRSCXRTDMOEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(quinoxalin-6-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(quinoxalin-6-ylmethyl)propanamide
• 别名: N-methyl-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-(6-quinoxalinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.280414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7395852
• LogD (pH = 7.4): 2.7396495
• Log P: 2.7396505
• 摩尔折射率: 127.1038 cm^3
• 极化性: 50.640694 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.95
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7