2-ethyl-8-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 828403
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cn2nc(C)ccc2=O)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-3-20-12-18(9-7-15(20)23)8-4-10-21(13-18)17(25)11-22-16(24)6-5-14(2)19-22/h5-6H,3-4,7-13H2,1-2H3
• InChIKey: SJAZAPOKDOURJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(3-methyl-6-oxo-1(6H)-pyridazinyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.6097765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55757016
• LogD (pH = 7.4): -0.55757
• Log P: -0.55757
• 摩尔折射率: 94.791 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -0.5
• LOG S: -2.61
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3