methyl 8-(furan-2-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 504242
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1occc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccco1)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H28N2O5/c1-31-25(30)23-16-24(29)28(33-18-19-8-9-20-5-2-3-6-21(20)15-19)26(23)10-12-27(13-11-26)17-22-7-4-14-32-22/h2-9,14-15,23H,10-13,16-18H2,1H3
• InChIKey: AYBYMGOJSXDHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(furan-2-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(furan-2-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2-furylmethyl)-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39055568
• LogD (pH = 7.4): 2.1419954
• Log P: 2.7689602
• 摩尔折射率: 122.7668 cm^3
• 极化性: 49.11087 Å^3
• 极化表面积: 72.22 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: 3.34
• LOG S: -5.32
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7