2-methyl-4-phenyl-9-(pyridazine-3-carbonyl)-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 632301
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1nnccc1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cccnn1)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-24-15-18(17-6-3-2-4-7-17)14-21(16-24)9-12-25(13-10-21)20(26)19-8-5-11-22-23-19/h2-8,11,18H,9-10,12-16H2,1H3
• InChIKey: AAGNJNVDAIMKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-(pyridazine-3-carbonyl)-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-4-phenyl-9-(pyridazine-3-carbonyl)-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-4-phenyl-9-(3-pyridazinylcarbonyl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5533439
• LogD (pH = 7.4): -0.17190398
• Log P: 1.7948664
• 摩尔折射率: 104.3674 cm^3
• 极化性: 39.38641 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2