1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 578691
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc2c(nc1)CCC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cnc2c(c1)CCC2
• InChI: InChI=1S/C14H16N2O3/c17-13-5-11(14(18)19)8-16(13)7-9-4-10-2-1-3-12(10)15-6-9/h4,6,11H,1-3,5,7-8H2,(H,18,19)
• InChIKey: IGVNDMSQWYVUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7840612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2781545
• LogD (pH = 7.4): -2.6227155
• Log P: -1.1422043
• 摩尔折射率: 68.1536 cm^3
• 极化性: 26.15534 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -0.57
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3