8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 352385
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2ccc(=O)n(n2)C)CCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)8-12-23-13-20(10-7-18(23)26)9-4-11-24(14-20)19(27)16-5-6-17(25)22(3)21-16/h5-6,15H,4,7-14H2,1-3H3
• InChIKey: VEAACHCDMJZPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1-methyl-6-oxopyridazine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1781505
• LogD (pH = 7.4): 1.178151
• Log P: 1.178151
• 摩尔折射率: 104.1749 cm^3
• 极化性: 39.520123 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.43
• LOG S: -2.3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4