2-{3-[(1-methylpiperidin-4-yl)methyl]-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 625508
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1CC(=O)OC21CCCC2)CC(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-22-8-4-13(5-9-22)10-15-20-18(23(21-15)12-16(24)25)14-11-17(26)27-19(14)6-2-3-7-19/h13-14H,2-12H2,1H3,(H,24,25)
• InChIKey: MIJWCWXHENTRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(1-methylpiperidin-4-yl)methyl]-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1,2,4-triazol-1-yl}acetic acid
• 别名: [3-[(1-methylpiperidin-4-yl)methyl]-5-(2-oxo-1-oxaspiro[4.4]non-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4780385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6419982
• LogD (pH = 7.4): -1.6487131
• Log P: -1.640017
• 摩尔折射率: 109.6397 cm^3
• 极化性: 38.173466 Å^3
• 极化表面积: 97.55 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: 7
• 质子供体: 1
• Log P: 0.52
• LOG S: -4.46
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5