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

• ChemBase编号: 366845
• 分子式: C18H32N2O4
• 平均质量: 340.45768
• 单一同位素质量: 340.23620751
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)CC(CC)CC)C(=O)OC
• InChI: InChI=1S/C18H32N2O4/c1-5-14(6-2)13-19-10-8-18(9-11-19)15(17(22)23-4)12-16(21)20(18)24-7-3/h14-15H,5-13H2,1-4H3
• InChIKey: OKCCWJWQTYWQFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.86918
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6367652
• LogD (pH = 7.4): -0.39118782
• Log P: 1.760539
• 摩尔折射率: 92.3953 cm^3
• 极化性: 36.63711 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8