methyl 8-(2,2-diphenylacetyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 517897
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)C(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C25H28N2O5/c1-31-24(30)20-17-21(28)27(32-2)25(20)13-15-26(16-14-25)23(29)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,22H,13-17H2,1-2H3
• InChIKey: KELRGBSUQZFGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,2-diphenylacetyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,2-diphenylacetyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(diphenylacetyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.008315
• LogD (pH = 7.4): 2.008315
• Log P: 2.008315
• 摩尔折射率: 118.3631 cm^3
• 极化性: 46.288334 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.71
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6