1,9-dimethyl-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 428076
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-5-14-12-15(18-23-14)16(22)21-11-10-20(3)17(13-21)6-8-19(2)9-7-17/h12H,4-11,13H2,1-3H3
• InChIKey: UPBVRZXBLJAXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(5-propylisoxazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6384892
• LogD (pH = 7.4): -0.586752
• Log P: 0.98598075
• 摩尔折射率: 91.6653 cm^3
• 极化性: 34.62235 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.13
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3