2-{1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 665446
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C21H21N3O2/c1-14-20(23-19-9-5-4-8-18(19)22-14)13-24-11-10-15(12-24)16-6-2-3-7-17(16)21(25)26/h2-9,15H,10-13H2,1H3,(H,25,26)
• InChIKey: YUKSIWIYYGUQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[(3-methyl-2-quinoxalinyl)methyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

Provided by Chembridge

• LOG S: -4.1
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.77

JChem

• 摩尔折射率: 99.4262 cm^3
• 极化性: 39.67564 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.655685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28750142
• LogD (pH = 7.4): 0.26355624
• Log P: 0.29016924