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

• ChemBase编号: 824561
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-24-16-7-2-3-8-17(16)25-13-10-21(11-13)18-14(19(22)23)9-12-5-4-6-15(12)20-18/h2-3,7-9,13H,4-6,10-11H2,1H3,(H,22,23)
• InChIKey: UBERWBSRRWHTKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.648445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2386928
• LogD (pH = 7.4): 0.8756904
• Log P: 1.2445807
• 摩尔折射率: 93.0734 cm^3
• 极化性: 35.149975 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.65
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5