7-(cyclobutylmethyl)-2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 587411
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)C2=NNC(=O)CC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H26N4O3/c23-15-6-5-14(19-20-15)16(24)22-10-8-18(12-22)7-2-9-21(17(18)25)11-13-3-1-4-13/h13H,1-12H2,(H,20,23)
• InChIKey: LSOABYDXEREVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.642288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3547574
• LogD (pH = 7.4): 0.354737
• Log P: 0.35475907
• 摩尔折射率: 91.9338 cm^3
• 极化性: 35.382275 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -3.13
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3