N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 823216
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC1(CN(CC1)C)C)O
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H24N4O2/c1-18(9-10-22(2)12-18)11-19-16(23)8-7-15-17(24)21-14-6-4-3-5-13(14)20-15/h3-6H,7-12H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: SMNBXWGCUBIEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.054664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6046737
• LogD (pH = 7.4): 0.034399882
• Log P: 1.5396835
• 摩尔折射率: 91.8607 cm^3
• 极化性: 37.084103 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.06
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5