2-benzyl-8-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 589241
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1ON=C(C1)CC)CC2)Cc1ccccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-2-17-12-18(27-22-17)20(26)23-10-8-21(9-11-23)13-19(25)24(15-21)14-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3
• InChIKey: UCHLLAZAAYQBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(3-ethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.391828
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6191785
• LogD (pH = 7.4): 1.6272904
• Log P: 1.6273948
• 摩尔折射率: 101.8852 cm^3
• 极化性: 39.609135 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4