methyl 8-(3-ethynylbenzoyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 828884
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1cc(C#C)ccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1cccc(c1)C#C)C(=O)OC
• InChI: InChI=1S/C22H26N2O6/c1-4-16-6-5-7-17(14-16)20(26)23-10-8-22(9-11-23)18(21(27)29-3)15-19(25)24(22)30-13-12-28-2/h1,5-7,14,18H,8-13,15H2,2-3H3
• InChIKey: DFPXIYYHXWEKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(3-ethynylbenzoyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(3-ethynylbenzoyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(3-ethynylbenzoyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863644
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.455219
• LogD (pH = 7.4): 0.45521912
• Log P: 0.45521912
• 摩尔折射率: 105.858 cm^3
• 极化性: 41.658497 Å^3
• 极化表面积: 85.38 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: 0
• Log P: 0.24
• LOG S: -3.74
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7