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

• ChemBase编号: 588715
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(C(=O)NC(CC(=O)O)c2occc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1ccco1)CC(=O)O
• InChI: InChI=1S/C17H18N2O5/c1-23-17-11(8-10-4-2-5-12(10)19-17)16(22)18-13(9-15(20)21)14-6-3-7-24-14/h3,6-8,13H,2,4-5,9H2,1H3,(H,18,22)(H,20,21)
• InChIKey: CMOZZJSOKKGSEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.965682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1267857
• LogD (pH = 7.4): -1.4918118
• Log P: 1.5025855
• 摩尔折射率: 84.568 cm^3
• 极化性: 32.030117 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.91
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6