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

• ChemBase编号: 621386
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)cc(no1)C1CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C17H23N3O4/c21-9-8-19-6-1-4-17(16(19)23)5-7-20(11-17)15(22)14-10-13(18-24-14)12-2-3-12/h10,12,21H,1-9,11H2
• InChIKey: VYMVIPSDRWYZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-7-(2-hydroxyethyl)-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): -0.27124262
• LogD (pH = 7.4): -0.2712418
• Log P: -0.2712418
• 摩尔折射率: 87.1452 cm^3
• 极化性: 32.768826 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: -1.41
• LOG S: -1.74
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4