2-ethyl-9-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 642770
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)C1=NNC(=O)CC1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2=NNC(=O)CC2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O3/c1-2-25-15-22(14-17(20(25)28)16-6-4-3-5-7-16)10-12-26(13-11-22)21(29)18-8-9-19(27)24-23-18/h3-7,17H,2,8-15H2,1H3,(H,24,27)
• InChIKey: HGISPECKXBJHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.642298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0958451
• LogD (pH = 7.4): 1.0958236
• Log P: 1.0958456
• 摩尔折射率: 109.3581 cm^3
• 极化性: 41.976887 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: -0.19
• LOG S: -3.24
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3