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

• ChemBase编号: 356167
• 分子式: C20H27ClN2O5
• 平均质量: 410.89178
• 单一同位素质量: 410.16084965
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C20H27ClN2O5/c1-26-11-12-28-23-18(24)13-16(19(25)27-2)20(23)7-9-22(10-8-20)14-15-5-3-4-6-17(15)21/h3-6,16H,7-14H2,1-2H3
• InChIKey: ISHWJUBAEYIALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6368016
• LogD (pH = 7.4): 1.0706786
• Log P: 1.5518328
• 摩尔折射率: 105.1614 cm^3
• 极化性: 41.47296 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.71
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8