2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]-N-phenylacetamide

• ChemBase编号: 456190
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(N(CCN(C1)CC(=O)Nc1ccccc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-3-12-25-13-11-21(10-9-20(25)27)17-24(15-14-23(21)2)16-19(26)22-18-7-5-4-6-8-18/h3-8H,1,9-17H2,2H3,(H,22,26)
• InChIKey: SJYMCCJHLFSXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]-N-phenylacetamide
• IUPAC传统名: 2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]-N-phenylacetamide
• 别名: 2-(9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.5009985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5686607
• LogD (pH = 7.4): 0.19939792
• Log P: 1.1968614
• 摩尔折射率: 109.1736 cm^3
• 极化性: 41.712036 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5