2,3-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 605369
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCN1CC(CC1)c1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-16-17(2)26-22-14-19(8-9-21(22)25-16)23(28)24-11-13-27-12-10-20(15-27)18-6-4-3-5-7-18/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,28)
• InChIKey: NVKWAXNQYQWPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.796515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2063469
• LogD (pH = 7.4): 1.5616287
• Log P: 2.5593538
• 摩尔折射率: 110.7352 cm^3
• 极化性: 43.813263 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5