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

• ChemBase编号: 704599
• 分子式: C20H29N3O6
• 平均质量: 407.46076
• 单一同位素质量: 407.20563566
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1noc(c1)CC(C)C)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1noc(c1)CC(C)C)C(=O)OC
• InChI: InChI=1S/C20H29N3O6/c1-5-28-23-17(24)12-15(19(26)27-4)20(23)6-8-22(9-7-20)18(25)16-11-14(29-21-16)10-13(2)3/h11,13,15H,5-10,12H2,1-4H3
• InChIKey: SOZKFCXHOCRPTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9122345
• LogD (pH = 7.4): 0.9122345
• Log P: 0.9122345
• 摩尔折射率: 104.2841 cm^3
• 极化性: 39.903477 Å^3
• 极化表面积: 102.18 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: 7
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.75
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7