methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 325287
• 分子式: C21H25N5O5
• 平均质量: 427.4537
• 单一同位素质量: 427.18556893
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)Cc1nc(n[nH]1)c1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)Cc1[nH]nc(n1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H25N5O5/c1-30-20(29)15-12-18(28)26(31-2)21(15)8-10-25(11-9-21)17(27)13-16-22-19(24-23-16)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,22,23,24)
• InChIKey: QQHKLXLYVQKKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.377473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7260702
• LogD (pH = 7.4): 0.6844355
• Log P: 0.7266408
• 摩尔折射率: 121.4434 cm^3
• 极化性: 42.96102 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.15
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 6