2-ethyl-4-phenyl-9-(pyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 685806
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1nccnc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cnccn2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-25-16-22(14-18(20(25)27)17-6-4-3-5-7-17)8-12-26(13-9-22)21(28)19-15-23-10-11-24-19/h3-7,10-11,15,18H,2,8-9,12-14,16H2,1H3
• InChIKey: HMPGBVDGQJGIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-phenyl-9-(pyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-4-phenyl-9-(pyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-4-phenyl-9-(2-pyrazinylcarbonyl)-2,9-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): 1.1398848
• LogD (pH = 7.4): 1.1398853
• Log P: 1.1398853
• 摩尔折射率: 106.8242 cm^3
• 极化性: 40.979416 Å^3
• 极化表面积: 66.4 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: 1.23
• LOG S: -3.01
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3