2-(3-hydroxy-1,2-oxazole-5-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 367998
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)cc(no1)O
• Canonical SMILES: Oc1noc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C17H23N3O5/c21-14-10-13(25-18-14)15(22)19-7-5-17(11-19)4-1-6-20(16(17)23)12-2-8-24-9-3-12/h10,12H,1-9,11H2,(H,18,21)
• InChIKey: SNMMIWNHKFNUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxy-1,2-oxazole-5-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-hydroxy-1,2-oxazole-5-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-hydroxy-5-isoxazolyl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 5.4656067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55335087
• LogD (pH = 7.4): -1.8779773
• Log P: -0.2402279
• 摩尔折射率: 89.6321 cm^3
• 极化性: 33.575207 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.07
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 2