8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 667491
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cn2nc(C)c(cc2=O)C)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-4-21-12-19(8-6-16(21)24)7-5-9-22(13-19)18(26)11-23-17(25)10-14(2)15(3)20-23/h10H,4-9,11-13H2,1-3H3
• InChIKey: ZBYSMTXYAZEQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.21
• 极化表面积: 75.51 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.609763
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16201968
• LogD (pH = 7.4): -0.16201948
• Log P: -0.16201948
• 摩尔折射率: 99.1481 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3