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

• ChemBase编号: 419470
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)cc(no1)O
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1onc(c1)O
• InChI: InChI=1S/C15H21N3O5/c1-22-8-7-17-5-2-3-15(14(17)21)4-6-18(10-15)13(20)11-9-12(19)16-23-11/h9H,2-8,10H2,1H3,(H,16,19)
• InChIKey: FZFMHIQKIJKUMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.465603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56150997
• LogD (pH = 7.4): -1.8861388
• Log P: -0.2483895
• 摩尔折射率: 82.2001 cm^3
• 极化性: 30.638247 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.75
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4