N-[(3S,4R)-4-(4-methylphenyl)-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 613968
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(Cc2nc3c(nc2C)cccc3)C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C23H26N4O/c1-15-8-10-18(11-9-15)19-12-27(14-23(19)25-17(3)28)13-22-16(2)24-20-6-4-5-7-21(20)26-22/h4-11,19,23H,12-14H2,1-3H3,(H,25,28)/t19-,23+/m0/s1
• InChIKey: CLHSESGHWXRHGL-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(3-methyl-2-quinoxalinyl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.64025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33631676
• LogD (pH = 7.4): 2.0508943
• Log P: 2.5499308
• 摩尔折射率: 109.5752 cm^3
• 极化性: 44.113316 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4