4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}morpholine-2-carboxylic acid

• ChemBase编号: 827008
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C14H17N3O4/c15-12(18)9-6-8-2-1-3-10(8)16-13(9)17-4-5-21-11(7-17)14(19)20/h6,11H,1-5,7H2,(H2,15,18)(H,19,20)
• InChIKey: YBKDSKSZXSKOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}morpholine-2-carboxylic acid
• 别名: 4-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4370856
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4810691
• LogD (pH = 7.4): -2.5421367
• Log P: -1.4001899
• 摩尔折射率: 75.0834 cm^3
• 极化性: 27.85589 Å^3
• 极化表面积: 105.75 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: 2
• Log P: 0.01
• LOG S: -2.64
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 3