1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine-2-carboxylic acid

• ChemBase编号: 661222
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(CC1)C(=O)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC1C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-20-12-9(7-8-3-2-4-10(8)15-12)13(17)16-6-5-11(16)14(18)19/h7,11H,2-6H2,1H3,(H,18,19)
• InChIKey: VNMXPZBCRDHQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine-2-carboxylic acid
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidine-2-carboxylic acid
• 别名: 1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4553614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2484034
• LogD (pH = 7.4): -2.4790072
• Log P: 0.57426393
• 摩尔折射率: 70.7333 cm^3
• 极化性: 26.680838 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.72
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3