methyl 1-ethoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 328377
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1c[nH]nc1c1ccccc1)C(=O)OC
• InChI: InChI=1S/C22H28N4O4/c1-3-30-26-19(27)13-18(21(28)29-2)22(26)9-11-25(12-10-22)15-17-14-23-24-20(17)16-7-5-4-6-8-16/h4-8,14,18H,3,9-13,15H2,1-2H3,(H,23,24)
• InChIKey: PZSYKZYMGIOISK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1343623
• LogD (pH = 7.4): 0.6263268
• Log P: 1.6888313
• 摩尔折射率: 112.5133 cm^3
• 极化性: 44.756477 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.67
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7