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

• ChemBase编号: 839653
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• 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/C21H36N4O2/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/h3,18H,1,4-17H2,2H3,(H,22,26)
• InChIKey: VLJBBXRIDOXULH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8000021
• LogD (pH = 7.4): -0.033178076
• Log P: 0.9785635
• 摩尔折射率: 108.6294 cm^3
• 极化性: 42.449 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: 2.36
• LOG S: -3.96
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5