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

• ChemBase编号: 533468
• 分子式: C26H32N2O7
• 平均质量: 484.54148
• 单一同位素质量: 484.22095137
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)CC(c1occc1)c1ccccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)CC(c1ccco1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H32N2O7/c1-32-15-16-35-28-24(30)18-21(25(31)33-2)26(28)10-12-27(13-11-26)23(29)17-20(22-9-6-14-34-22)19-7-4-3-5-8-19/h3-9,14,20-21H,10-13,15-18H2,1-2H3
• InChIKey: KSRHXCHAUWCMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863646
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1322337
• LogD (pH = 7.4): 1.1322339
• Log P: 1.1322339
• 摩尔折射率: 126.4496 cm^3
• 极化性: 49.430397 Å^3
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.76
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 10