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

• ChemBase编号: 322456
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1cccc2c1cccc2)C(=O)OC
• InChI: InChI=1S/C24H28N2O6/c1-30-14-15-32-26-21(27)16-20(23(29)31-2)24(26)10-12-25(13-11-24)22(28)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,20H,10-16H2,1-2H3
• InChIKey: RHFLQQSKYUMJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.2938606
• Log P: 1.2938606
• 摩尔折射率: 117.1359 cm^3
• 极化性: 46.52224 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
• Acid pKa: 18.863644
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2938604

Provided by Chembridge

• Log P: 1.29
• LOG S: -3.51
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0