methyl 8-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 461619
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(CC2)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1)OCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H34N2O6/c1-32-15-16-35-29-25(30)18-24(26(31)33-2)27(29)11-13-28(14-12-27)19-22-9-6-10-23(17-22)34-20-21-7-4-3-5-8-21/h3-10,17,24H,11-16,18-20H2,1-2H3
• InChIKey: QBPGJZKSBNAXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[3-(benzyloxy)benzyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06990289
• LogD (pH = 7.4): 1.7032288
• Log P: 2.51459
• 摩尔折射率: 131.4324 cm^3
• 极化性: 51.65445 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -5.07
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 11