7-(2-hydroxyethyl)-2-(3-phenyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 819335
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)c(noc1)c1ccccc1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c24-12-11-22-9-4-7-20(19(22)26)8-10-23(14-20)18(25)16-13-27-21-17(16)15-5-2-1-3-6-15/h1-3,5-6,13,24H,4,7-12,14H2
• InChIKey: AESDBLLQXHGGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(3-phenyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(3-phenyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(3-phenylisoxazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.930666
• LogD (pH = 7.4): 0.9306663
• Log P: 0.9306664
• 摩尔折射率: 100.0412 cm^3
• 极化性: 38.903625 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.38
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4