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

• ChemBase编号: 847729
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc(no1)C1CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C16H21N3O3/c1-18-7-2-5-16(15(18)21)6-8-19(10-16)14(20)13-9-12(17-22-13)11-3-4-11/h9,11H,2-8,10H2,1H3
• InChIKey: MIXKVHWCACAYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-cyclopropyl-5-isoxazolyl)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): 0.41885942
• LogD (pH = 7.4): 0.4188602
• Log P: 0.4188602
• 摩尔折射率: 80.8529 cm^3
• 极化性: 30.27207 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.06
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2