methyl 1-ethoxy-8-(1H-indazole-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 620072
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2(C(CC(=O)N2OCC)C(=O)OC)CC1
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1n[nH]c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C20H24N4O5/c1-3-29-24-16(25)12-14(19(27)28-2)20(24)8-10-23(11-9-20)18(26)17-13-6-4-5-7-15(13)21-22-17/h4-7,14H,3,8-12H2,1-2H3,(H,21,22)
• InChIKey: MHICPHWIQGWYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-(1H-indazole-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-(1H-indazole-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-(1H-indazol-3-ylcarbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.198678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41707078
• LogD (pH = 7.4): 0.4164065
• Log P: 0.4170795
• 摩尔折射率: 104.0339 cm^3
• 极化性: 40.842815 Å^3
• 极化表面积: 104.83 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: 1
• Log P: -0.01
• LOG S: -3.42
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 5