7-cyclohexyl-2-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 397900
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CCC2=NNC(=O)CC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H32N4O3/c26-18-9-7-16(22-23-18)8-10-19(27)24-14-12-21(15-24)11-4-13-25(20(21)28)17-5-2-1-3-6-17/h17H,1-15H2,(H,23,26)
• InChIKey: UYSNVOYXQUOQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7941061
• LogD (pH = 7.4): 0.7941391
• Log P: 0.79415226
• 摩尔折射率: 105.5034 cm^3
• 极化性: 40.88159 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.55
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4