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

• ChemBase编号: 417579
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CCC2=NNC(=O)CC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O3/c25-17-8-6-15(21-22-17)7-9-18(26)23-13-11-20(14-23)10-3-12-24(19(20)27)16-4-1-2-5-16/h16H,1-14H2,(H,22,25)
• InChIKey: SQQNPEBOIOCUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-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-cyclopentyl-2-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-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): 0.3495375
• LogD (pH = 7.4): 0.3495704
• Log P: 0.3495836
• 摩尔折射率: 100.9024 cm^3
• 极化性: 39.047382 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: -0.33
• LOG S: -2.96
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4