4-methanesulfonyl-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)butanoic acid

• ChemBase编号: 681550
• 分子式: C15H20N2O6S
• 平均质量: 356.3941
• 单一同位素质量: 356.10420737
• SMILES: c1(C(=O)NC(C(=O)O)CCS(=O)(=O)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H20N2O6S/c1-23-14-10(8-9-4-3-5-11(9)17-14)13(18)16-12(15(19)20)6-7-24(2,21)22/h8,12H,3-7H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: XCQOUXOLDQKCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)butanoic acid
• IUPAC传统名: 4-methanesulfonyl-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)butanoic acid
• 别名: 2-{[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]amino}-4-(methylsulfonyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.3182957
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7819145
• LogD (pH = 7.4): -3.8817048
• Log P: -0.8630633
• 摩尔折射率: 86.2866 cm^3
• 极化性: 33.514736 Å^3
• 极化表面积: 122.66 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: 7
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.5
• 极化表面积: 122.66 Å^2
• 可自由旋转的化学键: 7