2-[3-(pyridin-3-yl)azetidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 668124
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(N2CC(C2)c2cnccc2)c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H17N3O2/c21-17(22)14-7-11-3-1-5-15(11)19-16(14)20-9-13(10-20)12-4-2-6-18-8-12/h2,4,6-8,13H,1,3,5,9-10H2,(H,21,22)
• InChIKey: XSJJPANGUMXDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-3-yl)azetidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(pyridin-3-yl)azetidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[3-(3-pyridinyl)-1-azetidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6637053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.022300119
• LogD (pH = 7.4): -0.16003188
• Log P: 0.091623165
• 摩尔折射率: 83.6077 cm^3
• 极化性: 30.95995 Å^3
• 极化表面积: 66.32 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: 1.34
• LOG S: -1.2
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3