2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase编号: 639819
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)C(=O)Nc2noc(c2)C)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C17H27N5O3/c1-13-11-14(19-25-13)18-15(23)16(24)22-8-4-7-21(3)17(12-22)5-9-20(2)10-6-17/h11H,4-10,12H2,1-3H3,(H,18,19,23)
• InChIKey: NZCHTIFBFLFCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC传统名: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• 别名: 2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.285005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.478094
• LogD (pH = 7.4): -1.8849033
• Log P: -0.39770803
• 摩尔折射率: 97.4929 cm^3
• 极化性: 36.06893 Å^3
• 极化表面积: 81.92 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.84
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 2