3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)propanamide

• ChemBase编号: 575290
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)N(Cc2cc3nccnc3cc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccc2c(c1)nccn2)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O4/c1-29(15-18-2-4-19-20(12-18)27-11-10-26-19)24(31)7-9-25(8-6-23(30)28-25)14-17-3-5-21-22(13-17)33-16-32-21/h2-5,10-13H,6-9,14-16H2,1H3,(H,28,30)
• InChIKey: OPRGRDHBHYGXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.953271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7346016
• LogD (pH = 7.4): 1.7346658
• Log P: 1.7346667
• 摩尔折射率: 120.1118 cm^3
• 极化性: 48.21098 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.69
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7