4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid

• ChemBase编号: 436636
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(c1cc(C(=O)O)ncc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)c1ccnc(c1)C(=O)O)O
• InChI: InChI=1S/C16H22N2O5/c19-7-8-23-14-10-13(20)16(14)2-5-18(6-3-16)11-1-4-17-12(9-11)15(21)22/h1,4,9,13-14,19-20H,2-3,5-8,10H2,(H,21,22)/t13-,14+/m1/s1
• InChIKey: GNLOKYBCHDJYFK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
• 别名: 4-[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1923625
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9360185
• LogD (pH = 7.4): -1.952089
• Log P: -1.936567
• 摩尔折射率: 83.2093 cm^3
• 极化性: 31.883968 Å^3
• 极化表面积: 103.12 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: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -0.77
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 5