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

• ChemBase编号: 445750
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)9-13-10-14(23-18-13)15(21)20-8-6-17(11-20)5-4-7-19(3)16(17)22/h10,12H,4-9,11H2,1-3H3
• InChIKey: KMNFWYCSRQVUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-isobutylisoxazol-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0711867
• LogD (pH = 7.4): 1.0711876
• Log P: 1.0711876
• 摩尔折射率: 87.2302 cm^3
• 极化性: 32.81653 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3