8-(5-carboxypyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 458262
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(c2ncc(C(=O)O)cc2)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c19-13(20)10-1-2-12(16-8-10)18-5-3-15(4-6-18)7-11(14(21)22)17-9-15/h1-2,8,11,17H,3-7,9H2,(H,19,20)(H,21,22)
• InChIKey: QESXUVJBWXBCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-carboxypyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-carboxypyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-carboxy-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2414755
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.0659356
• LogD (pH = 7.4): -4.8477955
• Log P: -3.9712207
• 摩尔折射率: 79.3702 cm^3
• 极化性: 30.134367 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.61
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3