methyl 1-methoxy-2-oxo-8-(3-phenyl-1,2-oxazole-5-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 317516
• 分子式: C21H23N3O6
• 平均质量: 413.42382
• 单一同位素质量: 413.15868547
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)c1cc(no1)c1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)c1onc(c1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H23N3O6/c1-28-20(27)15-12-18(25)24(29-2)21(15)8-10-23(11-9-21)19(26)17-13-16(22-30-17)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3
• InChIKey: GHIFPDUUXWNSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-(3-phenyl-1,2-oxazole-5-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-(3-phenyl-1,2-oxazole-5-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-[(3-phenyl-5-isoxazolyl)carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66898143
• LogD (pH = 7.4): 0.66898155
• Log P: 0.66898155
• 摩尔折射率: 105.7259 cm^3
• 极化性: 41.63702 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.94
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 5