methyl 8-(2-cyclopentyl-2-phenylacetyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 330761
• 分子式: C26H36N2O6
• 平均质量: 472.57384
• 单一同位素质量: 472.25733688
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)C(c1ccccc1)C1CCCC1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)C(c1ccccc1)C1CCCC1)C(=O)OC
• InChI: InChI=1S/C26H36N2O6/c1-32-16-17-34-28-22(29)18-21(25(31)33-2)26(28)12-14-27(15-13-26)24(30)23(20-10-6-7-11-20)19-8-4-3-5-9-19/h3-5,8-9,20-21,23H,6-7,10-18H2,1-2H3
• InChIKey: YANIYERLCVPCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2-cyclopentyl-2-phenylacetyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2-cyclopentyl-2-phenylacetyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[cyclopentyl(phenyl)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863646
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9845338
• LogD (pH = 7.4): 1.9845346
• Log P: 1.9845347
• 摩尔折射率: 125.861 cm^3
• 极化性: 49.57915 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.13
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9